(3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol

C9H12F2O — CID 129091205

IUPAC(3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(\C=C/C)C(C)(F)F
InChIInChI=1S/C9H12F2O/c1-4-6-7(8(12)5-2)9(3,10)11/h4-6,12H,2H2,1,3H3/b6-4-,8-7-
InChIKeyHUDHYELXEDIJHW-MOIRPGTBSA-N
MW174.19 g/mol
LogP3.22
Rot. Bonds3

About (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol

(3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol (PubChem CID 129091205) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol
PubChem CID129091205
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name(3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(\C=C/C)C(C)(F)F
InChIInChI=1S/C9H12F2O/c1-4-6-7(8(12)5-2)9(3,10)11/h4-6,12H,2H2,1,3H3/b6-4-,8-7-
InChIKeyHUDHYELXEDIJHW-MOIRPGTBSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
CID 88012124
(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-ol
CID 88563032
(3Z,5E)-5-fluoro-8-methylnona-1,3,5,8-tetraen-2-ol
CID 88583275
(2E,4Z)-1-cyclopropylidene-2-[(E)-3,3,3-trifluoroprop-1-enyl]hexa-2,4-dien-1-ol
CID 88932310
(Z,1E)-1-[6-ethenylidene-4-(fluoromethyl)cyclohexa-2,4-dien-1-ylidene]but-2-en-1-ol
CID 89292335
(3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol
CID 89301063
(4Z,6Z,8E)-8-fluorodeca-1,4,6,8-tetraen-5-ol
CID 89403049
(2E,4Z)-1-fluoro-6-methylhepta-2,4,6-trien-2-ol
CID 89956140
(2E,4Z)-7,7,7-trifluoro-6-methylhepta-2,4-dien-3-ol
CID 126728207
(3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol
CID 129091050
(3E)-6-fluorohepta-1,3-dien-3-ol
CID 129157373
(3Z)-4-(trifluoromethyl)hexa-3,5-dien-3-ol
CID 130281756

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol?
The IUPAC name of (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol (CID 129091205) is (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol.
What is the SMILES notation for (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol?
The canonical SMILES for (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol is C=C/C(O)=C(\C=C/C)C(C)(F)F.
What is the InChIKey of (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol?
The InChIKey is HUDHYELXEDIJHW-MOIRPGTBSA-N. The full InChI is InChI=1S/C9H12F2O/c1-4-6-7(8(12)5-2)9(3,10)11/h4-6,12H,2H2,1,3H3/b6-4-,8-7-.
What are the key properties of (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol?
(3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol has a molecular weight of 174.19 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol is sourced from PubChem (CID 129091205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).