(3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol

C9H13FO — CID 142482436

IUPAC(3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(\C(=C)F)C(C)C
InChIInChI=1S/C9H13FO/c1-5-8(11)9(6(2)3)7(4)10/h5-6,11H,1,4H2,2-3H3/b9-8+
InChIKeyOREBUMCKOVRLHV-CMDGGOBGSA-N
MW156.20 g/mol
LogP3.12
Rot. Bonds3

About (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol

(3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol (PubChem CID 142482436) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol
PubChem CID142482436
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name(3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(\C(=C)F)C(C)C
InChIInChI=1S/C9H13FO/c1-5-8(11)9(6(2)3)7(4)10/h5-6,11H,1,4H2,2-3H3/b9-8+
InChIKeyOREBUMCKOVRLHV-CMDGGOBGSA-N
XLogP3.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 53.12
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

2-Fluoro-4,4-dimethylcyclohexa-1,5-dien-1-ol
CID 66580332
(3Z,5E)-5-fluoro-8-methylnona-1,3,5,8-tetraen-2-ol
CID 88583275
5-Fluoro-4-methylcyclohexa-1,5-dien-1-ol
CID 89277391
(Z,1E)-1-[6-ethenylidene-4-(fluoromethyl)cyclohexa-2,4-dien-1-ylidene]but-2-en-1-ol
CID 89292335
(4S)-6-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-ol
CID 89362308
6-Fluoro-3-methylcyclohexa-1,5-dien-1-ol
CID 124189183
(3Z,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-3-ol
CID 129091205
4-Ethenyl-2,4-difluorocyclohexa-1,5-dien-1-ol
CID 130339575
(3Z)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-ol
CID 132032794
(3Z)-4-(1,1-difluoroethyl)-6-methylhepta-1,3,5-trien-3-ol
CID 132032798
(2E,4Z,6E)-7-fluoro-4-methylhepta-2,4,6-trien-3-ol
CID 141990746
(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-ol
CID 143141558

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol?
The IUPAC name of (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol (CID 142482436) is (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol.
What is the SMILES notation for (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol?
The canonical SMILES for (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol is C=C/C(O)=C(\C(=C)F)C(C)C.
What is the InChIKey of (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol?
The InChIKey is OREBUMCKOVRLHV-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H13FO/c1-5-8(11)9(6(2)3)7(4)10/h5-6,11H,1,4H2,2-3H3/b9-8+.
What are the key properties of (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol?
(3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol has a molecular weight of 156.20 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-4-propan-2-ylhexa-1,3,5-trien-3-ol is sourced from PubChem (CID 142482436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).