acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene

C204H143F9O24 — CID 157337752

About acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene

acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene (PubChem CID 157337752) has the molecular formula C204H143F9O24 and a molecular weight of 3149.35 g/mol. Its IUPAC name is acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene.

Molecular Properties

• Compound Name: acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene
• PubChem CID: 157337752
• Molecular Formula: C204H143F9O24
• Molecular Weight: 3149.35 g/mol
• Exact Mass: 3146.98
• IUPAC Name: acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene
• SMILES: C1=Cc2ccccc2C1.CC(=O)Oc1cc2c3c(cccc3c1)C=C2.CC(=O)Oc1ccc2c3c(cccc13)C=C2.CC(=O)Oc1ccc2cccc3c2c1C=C3.COC(=O)c1cc2c3c(cccc3c1)C=C2.COC(=O)c1ccc2c3c(cccc13)C=C2.COC(=O)c1ccc2cccc3c2c1C=C3.Cc1ccc2c(c1)C=CC2.Cc1ccc2c(c1)CC=C2.Cc1cccc2c1C=CC2.O=C(O)c1cc2c3c(cccc3c1)C=C2.O=C(O)c1ccc2c3c(cccc13)C=C2.O=C(O)c1ccc2cccc3c2c1C=C3.O=C(Oc1cc2c3c(cccc3c1)C=C2)C(F)(F)F.O=C(Oc1ccc2c3c(cccc13)C=C2)C(F)(F)F.O=C(Oc1ccc2cccc3c2c1C=C3)C(F)(F)F
• InChI: InChI=1S/3C14H7F3O2.6C14H10O2.3C13H8O2.3C10H10.C9H8/c15-14(16,17)13(18)19-11-7-5-9-3-1-2-8-4-6-10(11)12(8)9;15-14(16,17)13(18)19-11-6-9-3-1-2-8-4-5-10(7-11)12(8)9;15-14(16,17)13(18)19-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-16-14(15)12-8-6-10-4-2-3-9-5-7-11(12)13(9)10;1-9(15)16-13-8-6-11-4-2-3-10-5-7-12(13)14(10)11;1-16-14(15)12-7-10-4-2-3-9-5-6-11(8-12)13(9)10;1-9(15)16-13-7-11-4-2-3-10-5-6-12(8-13)14(10)11;1-16-14(15)12-8-7-10-6-5-9-3-2-4-11(12)13(9)10;1-9(15)16-13-8-7-11-6-5-10-3-2-4-12(13)14(10)11;14-13(15)11-7-5-9-3-1-2-8-4-6-10(11)12(8)9;14-13(15)11-6-9-3-1-2-8-4-5-10(7-11)12(8)9;14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-8-4-2-5-9-6-3-7-10(8)9;2*1-8-5-6-9-3-2-4-10(9)7-8;1-2-5-9-7-3-6-8(9)4-1/h3*1-7H;6*2-8H,1H3;3*1-7H,(H,14,15);2-5,7H,6H2,1H3;2,4-7H,3H2,1H3;2-3,5-7H,4H2,1H3;1-6H,7H2
• InChIKey: BGAPBZSCMTUQIO-UHFFFAOYSA-N
• XLogP: 49.47
• TPSA: 348.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3149.35
LogP ≤ 5	49.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene?

The IUPAC name of acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene (CID 157337752) is acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene.

What is the SMILES notation for acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene?

The canonical SMILES for acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene is C1=Cc2ccccc2C1.CC(=O)Oc1cc2c3c(cccc3c1)C=C2.CC(=O)Oc1ccc2c3c(cccc13)C=C2.CC(=O)Oc1ccc2cccc3c2c1C=C3.COC(=O)c1cc2c3c(cccc3c1)C=C2.COC(=O)c1ccc2c3c(cccc13)C=C2.COC(=O)c1ccc2cccc3c2c1C=C3.Cc1ccc2c(c1)C=CC2.Cc1ccc2c(c1)CC=C2.Cc1cccc2c1C=CC2.O=C(O)c1cc2c3c(cccc3c1)C=C2.O=C(O)c1ccc2c3c(cccc13)C=C2.O=C(O)c1ccc2cccc3c2c1C=C3.O=C(Oc1cc2c3c(cccc3c1)C=C2)C(F)(F)F.O=C(Oc1ccc2c3c(cccc13)C=C2)C(F)(F)F.O=C(Oc1ccc2cccc3c2c1C=C3)C(F)(F)F.

What is the InChIKey of acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene?

The InChIKey is BGAPBZSCMTUQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H7F3O2.6C14H10O2.3C13H8O2.3C10H10.C9H8/c15-14(16,17)13(18)19-11-7-5-9-3-1-2-8-4-6-10(11)12(8)9;15-14(16,17)13(18)19-11-6-9-3-1-2-8-4-5-10(7-11)12(8)9;15-14(16,17)13(18)19-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-16-14(15)12-8-6-10-4-2-3-9-5-7-11(12)13(9)10;1-9(15)16-13-8-6-11-4-2-3-10-5-7-12(13)14(10)11;1-16-14(15)12-7-10-4-2-3-9-5-6-11(8-12)13(9)10;1-9(15)16-13-7-11-4-2-3-10-5-6-12(8-13)14(10)11;1-16-14(15)12-8-7-10-6-5-9-3-2-4-11(12)13(9)10;1-9(15)16-13-8-7-11-6-5-10-3-2-4-12(13)14(10)11;14-13(15)11-7-5-9-3-1-2-8-4-6-10(11)12(8)9;14-13(15)11-6-9-3-1-2-8-4-5-10(7-11)12(8)9;14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-8-4-2-5-9-6-3-7-10(8)9;2*1-8-5-6-9-3-2-4-10(9)7-8;1-2-5-9-7-3-6-8(9)4-1/h3*1-7H;6*2-8H,1H3;3*1-7H,(H,14,15);2-5,7H,6H2,1H3;2,4-7H,3H2,1H3;2-3,5-7H,4H2,1H3;1-6H,7H2.

What are the key properties of acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene?

acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene has a molecular weight of 3149.35 g/mol, XLogP of 49.47, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for acenaphthylene-3-carboxylic acid;acenaphthylene-4-carboxylic acid;acenaphthylene-5-carboxylic acid;acenaphthylen-3-yl acetate;acenaphthylen-4-yl acetate;acenaphthylen-5-yl acetate;acenaphthylen-3-yl 2,2,2-trifluoroacetate;acenaphthylen-4-yl 2,2,2-trifluoroacetate;acenaphthylen-5-yl 2,2,2-trifluoroacetate;1H-indene;methyl acenaphthylene-3-carboxylate;methyl acenaphthylene-4-carboxylate;methyl acenaphthylene-5-carboxylate;4-methyl-1H-indene;5-methyl-1H-indene;6-methyl-1H-indene is sourced from PubChem (CID 157337752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).