[2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate

C37H50O4 — CID 134474900

About [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate

[2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate (PubChem CID 134474900) has the molecular formula C37H50O4 and a molecular weight of 558.80 g/mol. Its IUPAC name is [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate.

Molecular Properties

• Compound Name: [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate
• PubChem CID: 134474900
• Molecular Formula: C37H50O4
• Molecular Weight: 558.80 g/mol
• Exact Mass: 558.37
• IUPAC Name: [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate
• SMILES: CCC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC(=O)CC)c2ccccc12
• InChI: InChI=1S/C37H50O4/c1-9-34(38)40-36-30(8)31(37(41-35(39)10-2)33-23-12-11-22-32(33)36)25-24-29(7)21-15-20-28(6)19-14-18-27(5)17-13-16-26(3)4/h11-12,16,18,20,22-24H,9-10,13-15,17,19,21,25H2,1-8H3/b27-18+,28-20+,29-24+
• InChIKey: CJKRWFUUXAIBRZ-YZEPQMHDSA-N
• XLogP: 10.47
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.80
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate?

The IUPAC name of [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate (CID 134474900) is [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate.

What is the SMILES notation for [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate?

The canonical SMILES for [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate is CCC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC(=O)CC)c2ccccc12.

What is the InChIKey of [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate?

The InChIKey is CJKRWFUUXAIBRZ-YZEPQMHDSA-N. The full InChI is InChI=1S/C37H50O4/c1-9-34(38)40-36-30(8)31(37(41-35(39)10-2)33-23-12-11-22-32(33)36)25-24-29(7)21-15-20-28(6)19-14-18-27(5)17-13-16-26(3)4/h11-12,16,18,20,22-24H,9-10,13-15,17,19,21,25H2,1-8H3/b27-18+,28-20+,29-24+.

What are the key properties of [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate?

[2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate has a molecular weight of 558.80 g/mol, XLogP of 10.47, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate is sourced from PubChem (CID 134474900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).