4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid

C31H44O6 — CID 70298168

IUPAC4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCC(=O)OC1(c2ccccc2C(=O)O[C@H](C)CCCCCC)C=CC(C(=O)O)C=C1
InChIInChI=1S/C31H44O6/c1-4-6-8-10-11-13-19-28(32)37-31(22-20-25(21-23-31)29(33)34)27-18-15-14-17-26(27)30(35)36-24(3)16-12-9-7-5-2/h14-15,17-18,20-25H,4-13,16,19H2,1-3H3,(H,33,34)/t24-,25?,31?/m1/s1
InChIKeyFLSDZUOSQPKYRF-BNDRHBIXSA-N
MW512.69 g/mol
LogP7.52
Rot. Bonds17

About 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid

4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 70298168) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID70298168
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCC(=O)OC1(c2ccccc2C(=O)O[C@H](C)CCCCCC)C=CC(C(=O)O)C=C1
InChIInChI=1S/C31H44O6/c1-4-6-8-10-11-13-19-28(32)37-31(22-20-25(21-23-31)29(33)34)27-18-15-14-17-26(27)30(35)36-24(3)16-12-9-7-5-2/h14-15,17-18,20-25H,4-13,16,19H2,1-3H3,(H,33,34)/t24-,25?,31?/m1/s1
InChIKeyFLSDZUOSQPKYRF-BNDRHBIXSA-N
XLogP7.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70301247
4-(2-decan-2-yloxycarbonylphenyl)-3,3-difluoro-4-undecanoyloxycyclohexa-1,5-diene-1-carboxylic acid
CID 19365257
4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67930145
4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid
CID 19365284
4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 70301142
octan-2-yl naphthalene-1-carboxylate
CID 152706157
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043

Frequently Asked Questions

What is the IUPAC name of 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid (CID 70298168) is 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid is CCCCCCCCC(=O)OC1(c2ccccc2C(=O)O[C@H](C)CCCCCC)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is FLSDZUOSQPKYRF-BNDRHBIXSA-N. The full InChI is InChI=1S/C31H44O6/c1-4-6-8-10-11-13-19-28(32)37-31(22-20-25(21-23-31)29(33)34)27-18-15-14-17-26(27)30(35)36-24(3)16-12-9-7-5-2/h14-15,17-18,20-25H,4-13,16,19H2,1-3H3,(H,33,34)/t24-,25?,31?/m1/s1.
What are the key properties of 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid?
4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 512.69 g/mol, XLogP of 7.52, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 70298168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).