2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate

C24H40O4 — CID 91700492

IUPAC2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-13-18-27-23(25)21-16-11-12-17-22(21)24(26)28-19-20-14-9-8-10-15-20/h8-9,20-22H,2-7,10-19H2,1H3
InChIKeyWGHFEGCTVHDRSB-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.99
Rot. Bonds12

About 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate

2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate (PubChem CID 91700492) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
PubChem CID91700492
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-13-18-27-23(25)21-16-11-12-17-22(21)24(26)28-19-20-14-9-8-10-15-20/h8-9,20-22H,2-7,10-19H2,1H3
InChIKeyWGHFEGCTVHDRSB-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 91700489
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91700431
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 124680449
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705

Frequently Asked Questions

What is the IUPAC name of 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate (CID 91700492) is 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1.
What is the InChIKey of 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
The InChIKey is WGHFEGCTVHDRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-2-3-4-5-6-7-13-18-27-23(25)21-16-11-12-17-22(21)24(26)28-19-20-14-9-8-10-15-20/h8-9,20-22H,2-7,10-19H2,1H3.
What are the key properties of 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate has a molecular weight of 392.58 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91700492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).