[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate

C33H44O3 — CID 15745082

IUPAC[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)cc2)cc1
InChIInChI=1S/C33H44O3/c1-4-5-6-7-8-9-25-35-31-21-17-28(18-22-31)29-19-23-32(24-20-29)36-33(34)30-15-13-27(14-16-30)12-10-11-26(2)3/h11,13,17-24,30H,4-10,12,14-16,25H2,1-3H3
InChIKeyWMHPJVRATJJYED-UHFFFAOYSA-N
MW488.71 g/mol
LogP9.47
Rot. Bonds14

About [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate

[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate (PubChem CID 15745082) has the molecular formula C33H44O3 and a molecular weight of 488.71 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
PubChem CID15745082
Molecular FormulaC33H44O3
Molecular Weight488.71 g/mol
Exact Mass488.33
IUPAC Name[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)cc2)cc1
InChIInChI=1S/C33H44O3/c1-4-5-6-7-8-9-25-35-31-21-17-28(18-22-31)29-19-23-32(24-20-29)36-33(34)30-15-13-27(14-16-30)12-10-11-26(2)3/h11,13,17-24,30H,4-10,12,14-16,25H2,1-3H3
InChIKeyWMHPJVRATJJYED-UHFFFAOYSA-N
XLogP9.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 59.47
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate
CID 14066859
[4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734038
[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 22085471
bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
CID 159114432
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
CID 14473790
[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734031
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 169000882

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate (CID 15745082) is [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is WMHPJVRATJJYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O3/c1-4-5-6-7-8-9-25-35-31-21-17-28(18-22-31)29-19-23-32(24-20-29)36-33(34)30-15-13-27(14-16-30)12-10-11-26(2)3/h11,13,17-24,30H,4-10,12,14-16,25H2,1-3H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 488.71 g/mol, XLogP of 9.47, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15745082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).