(3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid

C9H16O4 — CID 11480910

IUPAC(3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid
SMILESCCC(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-4-6(10)9(2,3)7(11)5-8(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyVRYOJHYGKZIOKL-ZETCQYMHSA-N
MW188.22 g/mol
LogP0.83
Rot. Bonds5

About (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid

(3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid (PubChem CID 11480910) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid
PubChem CID11480910
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid
SMILESCCC(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-4-6(10)9(2,3)7(11)5-8(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyVRYOJHYGKZIOKL-ZETCQYMHSA-N
XLogP0.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid?
The IUPAC name of (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid (CID 11480910) is (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid?
The canonical SMILES for (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid is CCC(=O)C(C)(C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid?
The InChIKey is VRYOJHYGKZIOKL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-6(10)9(2,3)7(11)5-8(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid?
(3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4,4-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 11480910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).