1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol

C15H22F2O — CID 88953249

IUPAC1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol
SMILESC=CC1CCC(O)(C(=C)/C(F)=C(/F)CCC)CC1
InChIInChI=1S/C15H22F2O/c1-4-6-13(16)14(17)11(3)15(18)9-7-12(5-2)8-10-15/h5,12,18H,2-4,6-10H2,1H3/b14-13-
InChIKeyRDYRBTSHKRIHLU-YPKPFQOOSA-N
MW256.34 g/mol
LogP4.60
Rot. Bonds5

About 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol

1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol (PubChem CID 88953249) has the molecular formula C15H22F2O and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol
PubChem CID88953249
Molecular FormulaC15H22F2O
Molecular Weight256.34 g/mol
Exact Mass256.16
IUPAC Name1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol
SMILESC=CC1CCC(O)(C(=C)/C(F)=C(/F)CCC)CC1
InChIInChI=1S/C15H22F2O/c1-4-6-13(16)14(17)11(3)15(18)9-7-12(5-2)8-10-15/h5,12,18H,2-4,6-10H2,1H3/b14-13-
InChIKeyRDYRBTSHKRIHLU-YPKPFQOOSA-N
XLogP4.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol?
The IUPAC name of 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol (CID 88953249) is 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol?
The canonical SMILES for 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol is C=CC1CCC(O)(C(=C)/C(F)=C(/F)CCC)CC1.
What is the InChIKey of 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol?
The InChIKey is RDYRBTSHKRIHLU-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H22F2O/c1-4-6-13(16)14(17)11(3)15(18)9-7-12(5-2)8-10-15/h5,12,18H,2-4,6-10H2,1H3/b14-13-.
What are the key properties of 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol?
1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol has a molecular weight of 256.34 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3,4-difluorohepta-1,3-dien-2-yl]-4-ethenylcyclohexan-1-ol is sourced from PubChem (CID 88953249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).