3-(4-hydroxycyclohexyl)-4-methylpentan-2-one

C12H22O2 — CID 143544217

IUPAC3-(4-hydroxycyclohexyl)-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)C1CCC(O)CC1
InChIInChI=1S/C12H22O2/c1-8(2)12(9(3)13)10-4-6-11(14)7-5-10/h8,10-12,14H,4-7H2,1-3H3
InChIKeySMIAYXSVWDOMHB-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.40
Rot. Bonds3

About 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one

3-(4-hydroxycyclohexyl)-4-methylpentan-2-one (PubChem CID 143544217) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(4-hydroxycyclohexyl)-4-methylpentan-2-one
PubChem CID143544217
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-(4-hydroxycyclohexyl)-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)C1CCC(O)CC1
InChIInChI=1S/C12H22O2/c1-8(2)12(9(3)13)10-4-6-11(14)7-5-10/h8,10-12,14H,4-7H2,1-3H3
InChIKeySMIAYXSVWDOMHB-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-propan-2-ylcyclohexan-1-ol
CID 159817143
(4R)-4-cyclopropyl-2,5-dimethylhexan-3-one
CID 157057369
2-(4-hydroxycyclohexyl)propanamide
CID 90285777
3-(3-ethylcyclohexyl)-4-methylpentan-2-one
CID 79417882
N-[1-(4-hydroxycyclohexyl)ethyl]-2-methylprop-2-enamide
CID 178173996
cyclopropanol;2-methylpropanoic acid
CID 174792699
(2S)-2-cyclohexyl-3-methylbutanoic acid
CID 69470858
4-hydroxy-3-(1-methylpiperidin-4-yl)pentan-2-one
CID 59926372
(2S)-3-(4-hydroxycyclohexyl)-2-methylpropanoic acid
CID 99962556
(3S)-3-cyclopentyl-3-deuteriobutan-2-one
CID 155929625
cyclohexane-1,4-diol
CID 11162
1-amino-1-cyclopropylpropan-2-one
CID 54079114

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one?
The IUPAC name of 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one (CID 143544217) is 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one.
What is the SMILES notation for 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one?
The canonical SMILES for 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one is CC(=O)C(C(C)C)C1CCC(O)CC1.
What is the InChIKey of 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one?
The InChIKey is SMIAYXSVWDOMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-8(2)12(9(3)13)10-4-6-11(14)7-5-10/h8,10-12,14H,4-7H2,1-3H3.
What are the key properties of 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one?
3-(4-hydroxycyclohexyl)-4-methylpentan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxycyclohexyl)-4-methylpentan-2-one is sourced from PubChem (CID 143544217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).