(Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol

C16H22F2O — CID 88953204

IUPAC(Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol
SMILESC/C=C(\C=C/C(C)C1CC=C(C)C(F)=C1F)C(C)O
InChIInChI=1S/C16H22F2O/c1-5-13(12(4)19)8-6-10(2)14-9-7-11(3)15(17)16(14)18/h5-8,10,12,14,19H,9H2,1-4H3/b8-6-,13-5+
InChIKeyDTGPYYICIOAZLW-JKNGTYDOSA-N
MW268.35 g/mol
LogP4.62
Rot. Bonds4

About (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol

(Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol (PubChem CID 88953204) has the molecular formula C16H22F2O and a molecular weight of 268.35 g/mol. Its IUPAC name is (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol.

Molecular Properties

Compound Name(Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol
PubChem CID88953204
Molecular FormulaC16H22F2O
Molecular Weight268.35 g/mol
Exact Mass268.16
IUPAC Name(Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol
SMILESC/C=C(\C=C/C(C)C1CC=C(C)C(F)=C1F)C(C)O
InChIInChI=1S/C16H22F2O/c1-5-13(12(4)19)8-6-10(2)14-9-7-11(3)15(17)16(14)18/h5-8,10,12,14,19H,9H2,1-4H3/b8-6-,13-5+
InChIKeyDTGPYYICIOAZLW-JKNGTYDOSA-N
XLogP4.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol?
The IUPAC name of (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol (CID 88953204) is (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol.
What is the SMILES notation for (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol?
The canonical SMILES for (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol is C/C=C(\C=C/C(C)C1CC=C(C)C(F)=C1F)C(C)O.
What is the InChIKey of (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol?
The InChIKey is DTGPYYICIOAZLW-JKNGTYDOSA-N. The full InChI is InChI=1S/C16H22F2O/c1-5-13(12(4)19)8-6-10(2)14-9-7-11(3)15(17)16(14)18/h5-8,10,12,14,19H,9H2,1-4H3/b8-6-,13-5+.
What are the key properties of (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol?
(Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol has a molecular weight of 268.35 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol is sourced from PubChem (CID 88953204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).