6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one

C11H16O2 — CID 140987930

IUPAC6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)CCC1(O)C=CC=CC1=O
InChIInChI=1S/C11H16O2/c1-9(2)6-8-11(13)7-4-3-5-10(11)12/h3-5,7,9,13H,6,8H2,1-2H3
InChIKeyMLRCUXQAPZBLBE-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds3

About 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one

6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one (PubChem CID 140987930) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one
PubChem CID140987930
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)CCC1(O)C=CC=CC1=O
InChIInChI=1S/C11H16O2/c1-9(2)6-8-11(13)7-4-3-5-10(11)12/h3-5,7,9,13H,6,8H2,1-2H3
InChIKeyMLRCUXQAPZBLBE-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indicumenone
CID 46173956
Acrimine B
CID 11356526
2-Cyclohexen-1-one, 6-hydroxy-3-methyl-6-(1-methylethenyl)-, (6S)-
CID 10820955
6-Hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one
CID 14413024
(1Z,5S,12Z)-5-hydroxy-12-methyl-7-methylidene-3-propan-2-yltricyclo[7.5.1.05,15]pentadeca-1(14),2,9(15),12-tetraen-4-one
CID 162871303
(5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one
CID 162965196
(2S,6Z)-2-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
CID 170988611
(+)-euroticin I
CID 170990415
(-)-euroticin I
CID 170990416
2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)-
CID 5371378
(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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one (CID 140987930) is 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one is CC(C)CCC1(O)C=CC=CC1=O.
What is the InChIKey of 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one?
The InChIKey is MLRCUXQAPZBLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(2)6-8-11(13)7-4-3-5-10(11)12/h3-5,7,9,13H,6,8H2,1-2H3.
What are the key properties of 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one?
6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-(3-methylbutyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 140987930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).