3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid

C22H28O4 — CID 68611135

IUPAC3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
SMILESC=CCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C22H28O4/c1-2-3-4-5-6-17-7-12-19(13-8-17)22(25)26-20-14-9-18(10-15-20)11-16-21(23)24/h2,9-11,14-17,19H,1,3-8,12-13H2,(H,23,24)
InChIKeyBHHBQQHLTGDUQQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.24
Rot. Bonds9

About 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid

3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid (PubChem CID 68611135) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
PubChem CID68611135
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
SMILESC=CCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C22H28O4/c1-2-3-4-5-6-17-7-12-19(13-8-17)22(25)26-20-14-9-18(10-15-20)11-16-21(23)24/h2,9-11,14-17,19H,1,3-8,12-13H2,(H,23,24)
InChIKeyBHHBQQHLTGDUQQ-UHFFFAOYSA-N
XLogP5.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(4-oct-7-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68612414
(4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate
CID 141222555
[4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate
CID 91101904
(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68610970
3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68610973
[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate
CID 91248860
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
CID 68611160
[4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate;[4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-oct-7-enylcyclohexane-1-carboxylate
CID 159230102
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68613127
[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68611021
[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858001
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid (CID 68611135) is 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid is C=CCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is BHHBQQHLTGDUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-2-3-4-5-6-17-7-12-19(13-8-17)22(25)26-20-14-9-18(10-15-20)11-16-21(23)24/h2,9-11,14-17,19H,1,3-8,12-13H2,(H,23,24).
What are the key properties of 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid?
3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 356.46 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 68611135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).