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

C32H46O6 — CID 70301247

IUPAC4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCCC(=O)OC1(c2ccccc2C(=O)O[C@H](C)CCCCCC)C=CC(C(=O)O)C=C1
InChIInChI=1S/C32H46O6/c1-4-6-8-10-11-12-14-20-29(33)38-32(23-21-26(22-24-32)30(34)35)28-19-16-15-18-27(28)31(36)37-25(3)17-13-9-7-5-2/h15-16,18-19,21-26H,4-14,17,20H2,1-3H3,(H,34,35)/t25-,26?,32?/m1/s1
InChIKeyAAIQERJBJJDBRR-WTUPZXKFSA-N
MW526.71 g/mol
LogP7.91
Rot. Bonds18

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

4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 70301247) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is 4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID70301247
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCCC(=O)OC1(c2ccccc2C(=O)O[C@H](C)CCCCCC)C=CC(C(=O)O)C=C1
InChIInChI=1S/C32H46O6/c1-4-6-8-10-11-12-14-20-29(33)38-32(23-21-26(22-24-32)30(34)35)28-19-16-15-18-27(28)31(36)37-25(3)17-13-9-7-5-2/h15-16,18-19,21-26H,4-14,17,20H2,1-3H3,(H,34,35)/t25-,26?,32?/m1/s1
InChIKeyAAIQERJBJJDBRR-WTUPZXKFSA-N
XLogP7.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.91
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-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70298168
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
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913

Frequently Asked Questions

What is the IUPAC name of 4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid (CID 70301247) is 4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid is CCCCCCCCCC(=O)OC1(c2ccccc2C(=O)O[C@H](C)CCCCCC)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is AAIQERJBJJDBRR-WTUPZXKFSA-N. The full InChI is InChI=1S/C32H46O6/c1-4-6-8-10-11-12-14-20-29(33)38-32(23-21-26(22-24-32)30(34)35)28-19-16-15-18-27(28)31(36)37-25(3)17-13-9-7-5-2/h15-16,18-19,21-26H,4-14,17,20H2,1-3H3,(H,34,35)/t25-,26?,32?/m1/s1.
What are the key properties of 4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid?
4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 526.71 g/mol, XLogP of 7.91, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 70301247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).