4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

C27H35FO6 — CID 70301142

IUPAC4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCCC(=O)OC1(c2ccccc2C(=O)OCCC)C=CC(C(=O)O)C=C1F
InChIInChI=1S/C27H35FO6/c1-3-5-6-7-8-9-10-15-24(29)34-27(17-16-20(25(30)31)19-23(27)28)22-14-12-11-13-21(22)26(32)33-18-4-2/h11-14,16-17,19-20H,3-10,15,18H2,1-2H3,(H,30,31)
InChIKeyBYXHPQZGXULXAF-UHFFFAOYSA-N
MW474.57 g/mol
LogP6.26
Rot. Bonds14

About 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 70301142) has the molecular formula C27H35FO6 and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID70301142
Molecular FormulaC27H35FO6
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCCC(=O)OC1(c2ccccc2C(=O)OCCC)C=CC(C(=O)O)C=C1F
InChIInChI=1S/C27H35FO6/c1-3-5-6-7-8-9-10-15-24(29)34-27(17-16-20(25(30)31)19-23(27)28)22-14-12-11-13-21(22)26(32)33-18-4-2/h11-14,16-17,19-20H,3-10,15,18H2,1-2H3,(H,30,31)
InChIKeyBYXHPQZGXULXAF-UHFFFAOYSA-N
XLogP6.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.26
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'}

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Related Compounds

4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70301247
4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70298168
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
diundecyl benzene-1,2-dicarboxylate;hexanedioic acid
CID 67928271
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 70301142) is 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is CCCCCCCCCC(=O)OC1(c2ccccc2C(=O)OCCC)C=CC(C(=O)O)C=C1F.
What is the InChIKey of 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is BYXHPQZGXULXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO6/c1-3-5-6-7-8-9-10-15-24(29)34-27(17-16-20(25(30)31)19-23(27)28)22-14-12-11-13-21(22)26(32)33-18-4-2/h11-14,16-17,19-20H,3-10,15,18H2,1-2H3,(H,30,31).
What are the key properties of 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 474.57 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 70301142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).