2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid

C12H22O3 — CID 62397827

IUPAC2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CCCCC1C
InChIInChI=1S/C12H22O3/c1-8(2)10(11(13)14)12(15)7-5-4-6-9(12)3/h8-10,15H,4-7H2,1-3H3,(H,13,14)
InChIKeyPGJUCXZJULOVND-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.28
Rot. Bonds3

About 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid

2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid (PubChem CID 62397827) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid
PubChem CID62397827
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CCCCC1C
InChIInChI=1S/C12H22O3/c1-8(2)10(11(13)14)12(15)7-5-4-6-9(12)3/h8-10,15H,4-7H2,1-3H3,(H,13,14)
InChIKeyPGJUCXZJULOVND-UHFFFAOYSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid?
The IUPAC name of 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid (CID 62397827) is 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C1(O)CCCCC1C.
What is the InChIKey of 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid?
The InChIKey is PGJUCXZJULOVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(2)10(11(13)14)12(15)7-5-4-6-9(12)3/h8-10,15H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid?
2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid is sourced from PubChem (CID 62397827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).