(4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate

C24H34O2 — CID 141222555

IUPAC(4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate
SMILESC=CCCCCCCC1CCC(C(=O)Oc2ccc(CC=C)cc2)CC1
InChIInChI=1S/C24H34O2/c1-3-5-6-7-8-9-11-21-12-16-22(17-13-21)24(25)26-23-18-14-20(10-4-2)15-19-23/h3-4,14-15,18-19,21-22H,1-2,5-13,16-17H2
InChIKeyXCAXSDLIODNJPO-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.65
Rot. Bonds11

About (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate

(4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate (PubChem CID 141222555) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate
PubChem CID141222555
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate
SMILESC=CCCCCCCC1CCC(C(=O)Oc2ccc(CC=C)cc2)CC1
InChIInChI=1S/C24H34O2/c1-3-5-6-7-8-9-11-21-12-16-22(17-13-21)24(25)26-23-18-14-20(10-4-2)15-19-23/h3-4,14-15,18-19,21-22H,1-2,5-13,16-17H2
InChIKeyXCAXSDLIODNJPO-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(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-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate
CID 141222562
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
[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
4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288900
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate
CID 67884714
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59695730
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate
CID 163872404

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate?
The IUPAC name of (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate (CID 141222555) is (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate?
The canonical SMILES for (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate is C=CCCCCCCC1CCC(C(=O)Oc2ccc(CC=C)cc2)CC1.
What is the InChIKey of (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate?
The InChIKey is XCAXSDLIODNJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-3-5-6-7-8-9-11-21-12-16-22(17-13-21)24(25)26-23-18-14-20(10-4-2)15-19-23/h3-4,14-15,18-19,21-22H,1-2,5-13,16-17H2.
What are the key properties of (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate?
(4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate has a molecular weight of 354.53 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 141222555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).