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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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).