ethane;4-hydroxy-4-methylcyclohex-2-en-1-one

C9H16O2 — CID 143349671

IUPACethane;4-hydroxy-4-methylcyclohex-2-en-1-one
SMILESCC.CC1(O)C=CC(=O)CC1
InChIInChI=1S/C7H10O2.C2H6/c1-7(9)4-2-6(8)3-5-7;1-2/h2,4,9H,3,5H2,1H3;1-2H3
InChIKeyBSIDFGYMXJDZAC-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds

About ethane;4-hydroxy-4-methylcyclohex-2-en-1-one

ethane;4-hydroxy-4-methylcyclohex-2-en-1-one (PubChem CID 143349671) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethane;4-hydroxy-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Nameethane;4-hydroxy-4-methylcyclohex-2-en-1-one
PubChem CID143349671
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethane;4-hydroxy-4-methylcyclohex-2-en-1-one
SMILESCC.CC1(O)C=CC(=O)CC1
InChIInChI=1S/C7H10O2.C2H6/c1-7(9)4-2-6(8)3-5-7;1-2/h2,4,9H,3,5H2,1H3;1-2H3
InChIKeyBSIDFGYMXJDZAC-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dehydrovomifoliol
CID 688492
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
4-Hydroxy-4-methylcyclohex-2-en-1-one
CID 155465
(6R)-dehydrovomifoliol
CID 688494
4-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexen-1-one
CID 440265
4-Hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
CID 130032021
(4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
CID 154496025
(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one
CID 163015498
2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)-
CID 5371378
(4S)-4-hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
CID 439748
4-Hydroxy-crypton
CID 85807708
4-Hydroxy-3,4-dimethylcyclohex-2-en-1-one
CID 11018952

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-4-methylcyclohex-2-en-1-one?
The IUPAC name of ethane;4-hydroxy-4-methylcyclohex-2-en-1-one (CID 143349671) is ethane;4-hydroxy-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for ethane;4-hydroxy-4-methylcyclohex-2-en-1-one?
The canonical SMILES for ethane;4-hydroxy-4-methylcyclohex-2-en-1-one is CC.CC1(O)C=CC(=O)CC1.
What is the InChIKey of ethane;4-hydroxy-4-methylcyclohex-2-en-1-one?
The InChIKey is BSIDFGYMXJDZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C2H6/c1-7(9)4-2-6(8)3-5-7;1-2/h2,4,9H,3,5H2,1H3;1-2H3.
What are the key properties of ethane;4-hydroxy-4-methylcyclohex-2-en-1-one?
ethane;4-hydroxy-4-methylcyclohex-2-en-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxy-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 143349671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).