1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane

C16H24F2O — CID 126727494

IUPAC1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane
SMILESC=C/C(OCC)=C(F)\C(F)=C\C1CCCC(C)CC1
InChIInChI=1S/C16H24F2O/c1-4-15(19-5-2)16(18)14(17)11-13-8-6-7-12(3)9-10-13/h4,11-13H,1,5-10H2,2-3H3/b14-11-,16-15-
InChIKeySEFJSFBFSQPUPU-ZYZFYNRMSA-N
MW270.36 g/mol
LogP5.46
Rot. Bonds5

About 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane

1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane (PubChem CID 126727494) has the molecular formula C16H24F2O and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane.

Molecular Properties

Compound Name1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane
PubChem CID126727494
Molecular FormulaC16H24F2O
Molecular Weight270.36 g/mol
Exact Mass270.18
IUPAC Name1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane
SMILESC=C/C(OCC)=C(F)\C(F)=C\C1CCCC(C)CC1
InChIInChI=1S/C16H24F2O/c1-4-15(19-5-2)16(18)14(17)11-13-8-6-7-12(3)9-10-13/h4,11-13H,1,5-10H2,2-3H3/b14-11-,16-15-
InChIKeySEFJSFBFSQPUPU-ZYZFYNRMSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.36
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane 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 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane?
The IUPAC name of 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane (CID 126727494) is 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane.
What is the SMILES notation for 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane?
The canonical SMILES for 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane is C=C/C(OCC)=C(F)\C(F)=C\C1CCCC(C)CC1.
What is the InChIKey of 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane?
The InChIKey is SEFJSFBFSQPUPU-ZYZFYNRMSA-N. The full InChI is InChI=1S/C16H24F2O/c1-4-15(19-5-2)16(18)14(17)11-13-8-6-7-12(3)9-10-13/h4,11-13H,1,5-10H2,2-3H3/b14-11-,16-15-.
What are the key properties of 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane?
1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane has a molecular weight of 270.36 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane is sourced from PubChem (CID 126727494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).