1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid

C15H28O5 — CID 174561950

IUPAC1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid
SMILESCC(=O)C1(C)CCC(C(C)C)C(O)C1.CC(O)C(=O)O
InChIInChI=1S/C12H22O2.C3H6O3/c1-8(2)10-5-6-12(4,9(3)13)7-11(10)14;1-2(4)3(5)6/h8,10-11,14H,5-7H2,1-4H3;2,4H,1H3,(H,5,6)
InChIKeyHZJKSZYGNOBVEW-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.85
Rot. Bonds3

About 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid

1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid (PubChem CID 174561950) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid.

Molecular Properties

Compound Name1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid
PubChem CID174561950
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid
SMILESCC(=O)C1(C)CCC(C(C)C)C(O)C1.CC(O)C(=O)O
InChIInChI=1S/C12H22O2.C3H6O3/c1-8(2)10-5-6-12(4,9(3)13)7-11(10)14;1-2(4)3(5)6/h8,10-11,14H,5-7H2,1-4H3;2,4H,1H3,(H,5,6)
InChIKeyHZJKSZYGNOBVEW-UHFFFAOYSA-N
XLogP1.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carboxamide
CID 57494678
(1R)-5,5-dimethyl-2-propan-2-ylcyclohexan-1-ol
CID 134302475
[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 174702395
[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate
CID 174537266
3-acetyl-3-methylcyclopentane-1-carboxylic acid
CID 89159175
(1R,2S,5R)-5-ethyl-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174625058
5-(chloromethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 22117962
5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 121006611
(1R,2S,5S)-5-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174920728
1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate
CID 174994058
trans-(1S,2R)-5,5-difluoro-2-propan-2-ylcyclohexan-1-ol;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-ol
CID 159846173
bicyclo[2.2.0]hexane;2-hydroxypropanoic acid
CID 20517253

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid?
The IUPAC name of 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid (CID 174561950) is 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid.
What is the SMILES notation for 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid?
The canonical SMILES for 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid is CC(=O)C1(C)CCC(C(C)C)C(O)C1.CC(O)C(=O)O.
What is the InChIKey of 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid?
The InChIKey is HZJKSZYGNOBVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C3H6O3/c1-8(2)10-5-6-12(4,9(3)13)7-11(10)14;1-2(4)3(5)6/h8,10-11,14H,5-7H2,1-4H3;2,4H,1H3,(H,5,6).
What are the key properties of 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid?
1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid has a molecular weight of 288.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid is sourced from PubChem (CID 174561950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).