benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

C22H32O2 — CID 14923838

IUPACbenzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C22H32O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-22(23)24-17-21-14-6-5-7-15-21/h5-7,9,13-16,18-19H,8,10-12,17H2,1-4H3/b13-9+,20-16+
InChIKeyPWLQEZQQUJMSGG-OAAPSQRLSA-N
MW328.50 g/mol
LogP6.08
Rot. Bonds10

About benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 14923838) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namebenzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID14923838
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Namebenzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C22H32O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-22(23)24-17-21-14-6-5-7-15-21/h5-7,9,13-16,18-19H,8,10-12,17H2,1-4H3/b13-9+,20-16+
InChIKeyPWLQEZQQUJMSGG-OAAPSQRLSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 14923838) is benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is CC(/C=C/CC(C)CCCC(C)C)=C\C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is PWLQEZQQUJMSGG-OAAPSQRLSA-N. The full InChI is InChI=1S/C22H32O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-22(23)24-17-21-14-6-5-7-15-21/h5-7,9,13-16,18-19H,8,10-12,17H2,1-4H3/b13-9+,20-16+.
What are the key properties of benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 328.50 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 14923838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).