[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate

C25H38O3 — CID 24988909

IUPAC[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate
SMILESC/C(=C\C=C\C(C)CC/C=C(\C)COC(=O)C(C)(C)C)CCCc1ccoc1
InChIInChI=1S/C25H38O3/c1-20(12-8-14-22(3)18-28-24(26)25(4,5)6)10-7-11-21(2)13-9-15-23-16-17-27-19-23/h7,10-11,14,16-17,19-20H,8-9,12-13,15,18H2,1-6H3/b10-7+,21-11+,22-14+
InChIKeyOFXRDWLPEZENLC-NFPUXSLBSA-N
MW386.58 g/mol
LogP7.06
Rot. Bonds11

About [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate

[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate (PubChem CID 24988909) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate
PubChem CID24988909
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate
SMILESC/C(=C\C=C\C(C)CC/C=C(\C)COC(=O)C(C)(C)C)CCCc1ccoc1
InChIInChI=1S/C25H38O3/c1-20(12-8-14-22(3)18-28-24(26)25(4,5)6)10-7-11-21(2)13-9-15-23-16-17-27-19-23/h7,10-11,14,16-17,19-20H,8-9,12-13,15,18H2,1-6H3/b10-7+,21-11+,22-14+
InChIKeyOFXRDWLPEZENLC-NFPUXSLBSA-N
XLogP7.06
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate 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 [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate (CID 24988909) is [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate is C/C(=C\C=C\C(C)CC/C=C(\C)COC(=O)C(C)(C)C)CCCc1ccoc1.
What is the InChIKey of [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate?
The InChIKey is OFXRDWLPEZENLC-NFPUXSLBSA-N. The full InChI is InChI=1S/C25H38O3/c1-20(12-8-14-22(3)18-28-24(26)25(4,5)6)10-7-11-21(2)13-9-15-23-16-17-27-19-23/h7,10-11,14,16-17,19-20H,8-9,12-13,15,18H2,1-6H3/b10-7+,21-11+,22-14+.
What are the key properties of [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate?
[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate has a molecular weight of 386.58 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 24988909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).