4-hydroxy-4,6-dimethylheptanoic acid

C9H18O3 — CID 66324059

IUPAC4-hydroxy-4,6-dimethylheptanoic acid
SMILESCC(C)CC(C)(O)CCC(=O)O
InChIInChI=1S/C9H18O3/c1-7(2)6-9(3,12)5-4-8(10)11/h7,12H,4-6H2,1-3H3,(H,10,11)
InChIKeySBGBEUSXGHDQRS-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.65
Rot. Bonds5

About 4-hydroxy-4,6-dimethylheptanoic acid

4-hydroxy-4,6-dimethylheptanoic acid (PubChem CID 66324059) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-hydroxy-4,6-dimethylheptanoic acid.

Molecular Properties

Compound Name4-hydroxy-4,6-dimethylheptanoic acid
PubChem CID66324059
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4-hydroxy-4,6-dimethylheptanoic acid
SMILESCC(C)CC(C)(O)CCC(=O)O
InChIInChI=1S/C9H18O3/c1-7(2)6-9(3,12)5-4-8(10)11/h7,12H,4-6H2,1-3H3,(H,10,11)
InChIKeySBGBEUSXGHDQRS-UHFFFAOYSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-hydroxy-2,4-dimethylpentyl)amino]acetic acid
CID 66178823
4-[(2-hydroxy-2,4-dimethylpentyl)amino]pentanoic acid
CID 66178586
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
(4R)-4-hydroxy-2,4,6-trimethylheptanoic acid
CID 122394912
4,4-dimethylpentanoic acid;3-methylbutanoic acid
CID 175566732
4-hydroxy-4-methyloctanoic acid
CID 18462846
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid
CID 79397406
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898712
8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid
CID 116536112
N-(2-hydroxy-2,4-dimethylpentyl)-2-methylpropanamide
CID 66180454

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4,6-dimethylheptanoic acid?
The IUPAC name of 4-hydroxy-4,6-dimethylheptanoic acid (CID 66324059) is 4-hydroxy-4,6-dimethylheptanoic acid.
What is the SMILES notation for 4-hydroxy-4,6-dimethylheptanoic acid?
The canonical SMILES for 4-hydroxy-4,6-dimethylheptanoic acid is CC(C)CC(C)(O)CCC(=O)O.
What is the InChIKey of 4-hydroxy-4,6-dimethylheptanoic acid?
The InChIKey is SBGBEUSXGHDQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(2)6-9(3,12)5-4-8(10)11/h7,12H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 4-hydroxy-4,6-dimethylheptanoic acid?
4-hydroxy-4,6-dimethylheptanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4,6-dimethylheptanoic acid is sourced from PubChem (CID 66324059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).