(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid

C23H30O4 — CID 68610970

IUPAC(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
SMILESC=CCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C23H30O4/c1-2-3-4-5-6-7-18-10-15-21(16-11-18)27-23(26)20-13-8-19(9-14-20)12-17-22(24)25/h2,8-9,12-14,17-18,21H,1,3-7,10-11,15-16H2,(H,24,25)/b17-12+
InChIKeyRAGVXKVKFNLVMB-SFQUDFHCSA-N
MW370.49 g/mol
LogP5.64
Rot. Bonds10

About (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid

(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid (PubChem CID 68610970) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
PubChem CID68610970
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
SMILESC=CCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C23H30O4/c1-2-3-4-5-6-7-18-10-15-21(16-11-18)27-23(26)20-13-8-19(9-14-20)12-17-22(24)25/h2,8-9,12-14,17-18,21H,1,3-7,10-11,15-16H2,(H,24,25)/b17-12+
InChIKeyRAGVXKVKFNLVMB-SFQUDFHCSA-N
XLogP5.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.64
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'}

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Related Compounds

3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68610973
(E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68611169
(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate
CID 141222562
(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611043
(E)-3-[4-(4-oct-7-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68612414
3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68611135
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
[4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate
CID 54456824
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
CID 158622052
(4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 68612868
(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91347385
(4-octylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-9-[4-(4-octylcyclohexyl)oxycarbonylphenyl]-3,7-dioxonona-1,8-dienyl]benzoate
CID 87514984

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid (CID 68610970) is (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid is C=CCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid?
The InChIKey is RAGVXKVKFNLVMB-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H30O4/c1-2-3-4-5-6-7-18-10-15-21(16-11-18)27-23(26)20-13-8-19(9-14-20)12-17-22(24)25/h2,8-9,12-14,17-18,21H,1,3-7,10-11,15-16H2,(H,24,25)/b17-12+.
What are the key properties of (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid?
(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid has a molecular weight of 370.49 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 68610970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).