3,3-difluoro-4-methylocta-4,6-dien-2-ol

C9H14F2O — CID 123329542

IUPAC3,3-difluoro-4-methylocta-4,6-dien-2-ol
SMILESCC=CC=C(C)C(F)(F)C(C)O
InChIInChI=1S/C9H14F2O/c1-4-5-6-7(2)9(10,11)8(3)12/h4-6,8,12H,1-3H3
InChIKeyYBWQQHKDJIOTEK-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.52
Rot. Bonds3

About 3,3-difluoro-4-methylocta-4,6-dien-2-ol

3,3-difluoro-4-methylocta-4,6-dien-2-ol (PubChem CID 123329542) has the molecular formula C9H14F2O and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,3-difluoro-4-methylocta-4,6-dien-2-ol.

Molecular Properties

Compound Name3,3-difluoro-4-methylocta-4,6-dien-2-ol
PubChem CID123329542
Molecular FormulaC9H14F2O
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,3-difluoro-4-methylocta-4,6-dien-2-ol
SMILESCC=CC=C(C)C(F)(F)C(C)O
InChIInChI=1S/C9H14F2O/c1-4-5-6-7(2)9(10,11)8(3)12/h4-6,8,12H,1-3H3
InChIKeyYBWQQHKDJIOTEK-UHFFFAOYSA-N
XLogP2.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)cyclohexa-2,4-dien-1-ol
CID 139242863
4,4,5-Trifluoro-6-methylhepta-1,5-dien-3-ol
CID 12082274
(2R)-1,1-difluoro-6-methylhept-5-en-2-ol
CID 10535014
(2S)-1,1-difluoro-6-methylhept-5-en-2-ol
CID 10535015
(2R)-1,1,1-trifluoro-6-methylhept-5-en-2-ol
CID 10631266
(2S)-1,1,1-trifluoro-6-methylhept-5-en-2-ol
CID 10631267
1-Cyclohexa-1,5-dien-1-yl-2,2,2-trifluoroethanol
CID 21886415
(2R,3S,5E)-6-(trifluoromethyl)nona-5,8-diene-2,3-diol
CID 57737825
2,6,6-Trifluoro-5-methylcyclohexa-2,4-dien-1-ol
CID 66633137
(2R)-1-(4-fluorocyclohexa-1,5-dien-1-yl)propan-2-ol
CID 67765367
(1S)-1-(4-fluorocyclohexa-2,4-dien-1-yl)ethanol
CID 68311614
1-(4-Fluorocyclohexa-2,4-dien-1-yl)ethanol
CID 69620423

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methylocta-4,6-dien-2-ol?
The IUPAC name of 3,3-difluoro-4-methylocta-4,6-dien-2-ol (CID 123329542) is 3,3-difluoro-4-methylocta-4,6-dien-2-ol.
What is the SMILES notation for 3,3-difluoro-4-methylocta-4,6-dien-2-ol?
The canonical SMILES for 3,3-difluoro-4-methylocta-4,6-dien-2-ol is CC=CC=C(C)C(F)(F)C(C)O.
What is the InChIKey of 3,3-difluoro-4-methylocta-4,6-dien-2-ol?
The InChIKey is YBWQQHKDJIOTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O/c1-4-5-6-7(2)9(10,11)8(3)12/h4-6,8,12H,1-3H3.
What are the key properties of 3,3-difluoro-4-methylocta-4,6-dien-2-ol?
3,3-difluoro-4-methylocta-4,6-dien-2-ol has a molecular weight of 176.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methylocta-4,6-dien-2-ol is sourced from PubChem (CID 123329542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).