6-butyl-6-hydroxycyclohexa-2,4-dien-1-one

C10H14O2 — CID 140987929

IUPAC6-butyl-6-hydroxycyclohexa-2,4-dien-1-one
SMILESCCCCC1(O)C=CC=CC1=O
InChIInChI=1S/C10H14O2/c1-2-3-7-10(12)8-5-4-6-9(10)11/h4-6,8,12H,2-3,7H2,1H3
InChIKeyREZSQPMCEYUZPZ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.60
Rot. Bonds3

About 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one

6-butyl-6-hydroxycyclohexa-2,4-dien-1-one (PubChem CID 140987929) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-butyl-6-hydroxycyclohexa-2,4-dien-1-one
PubChem CID140987929
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6-butyl-6-hydroxycyclohexa-2,4-dien-1-one
SMILESCCCCC1(O)C=CC=CC1=O
InChIInChI=1S/C10H14O2/c1-2-3-7-10(12)8-5-4-6-9(10)11/h4-6,8,12H,2-3,7H2,1H3
InChIKeyREZSQPMCEYUZPZ-UHFFFAOYSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,6S)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one
CID 25750965
Acremine A
CID 11447472
(4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylcyclohex-2-en-1-one
CID 11736278
Acrimine B
CID 11356526
2-Cyclohexen-1-one, 6-hydroxy-3-methyl-6-(1-methylethenyl)-, (6S)-
CID 10820955
(2S,6Z)-2-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
CID 170988611
(E,4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-enone
CID 71467238
2,5-Di-t-butyl-6-hydroxy-6-methylcyclohexa-2,4-dienone
CID 5336483
2-Ethyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
CID 20061923
4-Hydroxy-3,4-dimethylcyclohex-2-en-1-one
CID 11018952
6-Hydroxy-2,5,6-trimethylcyclohexa-2,4-dien-1-one
CID 12264347
(4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one
CID 123925443

Frequently Asked Questions

What is the IUPAC name of 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one (CID 140987929) is 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one is CCCCC1(O)C=CC=CC1=O.
What is the InChIKey of 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one?
The InChIKey is REZSQPMCEYUZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-7-10(12)8-5-4-6-9(10)11/h4-6,8,12H,2-3,7H2,1H3.
What are the key properties of 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one?
6-butyl-6-hydroxycyclohexa-2,4-dien-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-6-hydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 140987929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).