4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid

C27H38O6 — CID 121288900

IUPAC4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=CCCCCCCCCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C27H38O6/c1-2-3-4-5-6-7-8-9-10-25(28)32-20-19-21-11-17-24(18-12-21)33-27(31)23-15-13-22(14-16-23)26(29)30/h2,11-12,17-18,22-23H,1,3-10,13-16,19-20H2,(H,29,30)
InChIKeyFOHRMYFDGAGDOC-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.88
Rot. Bonds15

About 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid

4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 121288900) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID121288900
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=CCCCCCCCCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C27H38O6/c1-2-3-4-5-6-7-8-9-10-25(28)32-20-19-21-11-17-24(18-12-21)33-27(31)23-15-13-22(14-16-23)26(29)30/h2,11-12,17-18,22-23H,1,3-10,13-16,19-20H2,(H,29,30)
InChIKeyFOHRMYFDGAGDOC-UHFFFAOYSA-N
XLogP5.88
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.88
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
4-[4-[2-[4-(2-acetyloxyethoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 135188766
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
4-O-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyalumanyl 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 163438771
(4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate
CID 141222555
4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 155329104
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912162
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid (CID 121288900) is 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid is C=CCCCCCCCCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is FOHRMYFDGAGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6/c1-2-3-4-5-6-7-8-9-10-25(28)32-20-19-21-11-17-24(18-12-21)33-27(31)23-15-13-22(14-16-23)26(29)30/h2,11-12,17-18,22-23H,1,3-10,13-16,19-20H2,(H,29,30).
What are the key properties of 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid?
4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 458.60 g/mol, XLogP of 5.88, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121288900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).