4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene

C26H39F — CID 138672767

IUPAC4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene
SMILESC=C/C=C\C(=C/CCC(CC)CCC)c1ccc(CCC(C)CC)c(F)c1
InChIInChI=1S/C26H39F/c1-6-10-14-23(15-11-13-22(9-4)12-7-2)25-19-18-24(26(27)20-25)17-16-21(5)8-3/h6,10,14-15,18-22H,1,7-9,11-13,16-17H2,2-5H3/b14-10-,23-15+
InChIKeyYYADJJCGWHFMSF-XAFSUTENSA-N
MW370.60 g/mol
LogP8.54
Rot. Bonds13

About 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene

4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene (PubChem CID 138672767) has the molecular formula C26H39F and a molecular weight of 370.60 g/mol. Its IUPAC name is 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene.

Molecular Properties

Compound Name4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene
PubChem CID138672767
Molecular FormulaC26H39F
Molecular Weight370.60 g/mol
Exact Mass370.30
IUPAC Name4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene
SMILESC=C/C=C\C(=C/CCC(CC)CCC)c1ccc(CCC(C)CC)c(F)c1
InChIInChI=1S/C26H39F/c1-6-10-14-23(15-11-13-22(9-4)12-7-2)25-19-18-24(26(27)20-25)17-16-21(5)8-3/h6,10,14-15,18-22H,1,7-9,11-13,16-17H2,2-5H3/b14-10-,23-15+
InChIKeyYYADJJCGWHFMSF-XAFSUTENSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.60
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene 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 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene?
The IUPAC name of 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene (CID 138672767) is 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene.
What is the SMILES notation for 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene?
The canonical SMILES for 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene is C=C/C=C\C(=C/CCC(CC)CCC)c1ccc(CCC(C)CC)c(F)c1.
What is the InChIKey of 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene?
The InChIKey is YYADJJCGWHFMSF-XAFSUTENSA-N. The full InChI is InChI=1S/C26H39F/c1-6-10-14-23(15-11-13-22(9-4)12-7-2)25-19-18-24(26(27)20-25)17-16-21(5)8-3/h6,10,14-15,18-22H,1,7-9,11-13,16-17H2,2-5H3/b14-10-,23-15+.
What are the key properties of 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene?
4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene has a molecular weight of 370.60 g/mol, XLogP of 8.54, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5E)-9-ethyldodeca-1,3,5-trien-5-yl]-2-fluoro-1-(3-methylpentyl)benzene is sourced from PubChem (CID 138672767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).