[(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate

C23H30O2 — CID 141431296

IUPAC[(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate
SMILESCC(C)=C1C/C=C(\C)CC/C=C(\C)CC1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O2/c1-16(2)21-14-11-17(3)7-6-8-19(5)15-22(21)25-23(24)20-12-9-18(4)10-13-20/h8-13,22H,6-7,14-15H2,1-5H3/b17-11+,19-8+
InChIKeyWPGBZPXHPHENGG-FNVBVLSVSA-N
MW338.49 g/mol
LogP6.32
Rot. Bonds2

About [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate

[(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate (PubChem CID 141431296) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate
PubChem CID141431296
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name[(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate
SMILESCC(C)=C1C/C=C(\C)CC/C=C(\C)CC1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O2/c1-16(2)21-14-11-17(3)7-6-8-19(5)15-22(21)25-23(24)20-12-9-18(4)10-13-20/h8-13,22H,6-7,14-15H2,1-5H3/b17-11+,19-8+
InChIKeyWPGBZPXHPHENGG-FNVBVLSVSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate
CID 154809282
[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate
CID 59482820
[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 134735458
(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylidenecyclotetradeca-1,5,9-triene
CID 14336535
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788
[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate
CID 140763234
[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
CID 166987267
[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
CID 144724305
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate?
The IUPAC name of [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate (CID 141431296) is [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate.
What is the SMILES notation for [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate?
The canonical SMILES for [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate is CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate?
The InChIKey is WPGBZPXHPHENGG-FNVBVLSVSA-N. The full InChI is InChI=1S/C23H30O2/c1-16(2)21-14-11-17(3)7-6-8-19(5)15-22(21)25-23(24)20-12-9-18(4)10-13-20/h8-13,22H,6-7,14-15H2,1-5H3/b17-11+,19-8+.
What are the key properties of [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate?
[(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate has a molecular weight of 338.49 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate is sourced from PubChem (CID 141431296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).