(4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol

C12H17FO — CID 167120362

IUPAC(4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol
SMILESCC/C(CF)=C1\C(C)=CC(O)=CC1C
InChIInChI=1S/C12H17FO/c1-4-10(7-13)12-8(2)5-11(14)6-9(12)3/h5-6,8,14H,4,7H2,1-3H3/b12-10+
InChIKeyKLDWWNIRIJESEA-ZRDIBKRKSA-N
MW196.26 g/mol
LogP3.70
Rot. Bonds2

About (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol

(4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol (PubChem CID 167120362) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name(4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol
PubChem CID167120362
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name(4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol
SMILESCC/C(CF)=C1\C(C)=CC(O)=CC1C
InChIInChI=1S/C12H17FO/c1-4-10(7-13)12-8(2)5-11(14)6-9(12)3/h5-6,8,14H,4,7H2,1-3H3/b12-10+
InChIKeyKLDWWNIRIJESEA-ZRDIBKRKSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methyl-5-propan-2-ylcyclohexa-1,5-dien-1-ol
CID 13670329
1,5-Cyclohexadien-1-OL, 6-methyl-3-(1-methylethenyl)-
CID 45082895
p-Menthadienol
CID 53249447
3-Fluoro-5-methylcyclohexa-1,5-dien-1-ol
CID 88988420
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
2,4-Difluoro-3,4,6-trimethylcyclohexa-1,5-dien-1-ol
CID 89738731
6-Fluoro-3-methylcyclohexa-1,5-dien-1-ol
CID 124189183
4-(2-Fluoropropan-2-yl)-2-methylcyclohexa-1,5-dien-1-ol
CID 138514206
(3Z,7E)-7-fluoro-5,6,9-trimethylidene-11-(4-pentylcyclohexa-2,4-dien-1-yl)undeca-1,3,7-trien-2-ol
CID 142281703
(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-ol
CID 143141558

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol?
The IUPAC name of (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol (CID 167120362) is (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol is CC/C(CF)=C1\C(C)=CC(O)=CC1C.
What is the InChIKey of (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol?
The InChIKey is KLDWWNIRIJESEA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H17FO/c1-4-10(7-13)12-8(2)5-11(14)6-9(12)3/h5-6,8,14H,4,7H2,1-3H3/b12-10+.
What are the key properties of (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol?
(4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol has a molecular weight of 196.26 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1-fluorobutan-2-ylidene)-3,5-dimethylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 167120362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).