5-hydroxy-3,3-dimethylheptanoic acid

C9H18O3 — CID 18717526

IUPAC5-hydroxy-3,3-dimethylheptanoic acid
SMILESCCC(O)CC(C)(C)CC(=O)O
InChIInChI=1S/C9H18O3/c1-4-7(10)5-9(2,3)6-8(11)12/h7,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyOPIBAOHPLFGOMV-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.65
Rot. Bonds5

About 5-hydroxy-3,3-dimethylheptanoic acid

5-hydroxy-3,3-dimethylheptanoic acid (PubChem CID 18717526) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 5-hydroxy-3,3-dimethylheptanoic acid.

Molecular Properties

Compound Name5-hydroxy-3,3-dimethylheptanoic acid
PubChem CID18717526
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name5-hydroxy-3,3-dimethylheptanoic acid
SMILESCCC(O)CC(C)(C)CC(=O)O
InChIInChI=1S/C9H18O3/c1-4-7(10)5-9(2,3)6-8(11)12/h7,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyOPIBAOHPLFGOMV-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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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,3-dimethylheptanoic acid?
The IUPAC name of 5-hydroxy-3,3-dimethylheptanoic acid (CID 18717526) is 5-hydroxy-3,3-dimethylheptanoic acid.
What is the SMILES notation for 5-hydroxy-3,3-dimethylheptanoic acid?
The canonical SMILES for 5-hydroxy-3,3-dimethylheptanoic acid is CCC(O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-hydroxy-3,3-dimethylheptanoic acid?
The InChIKey is OPIBAOHPLFGOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-7(10)5-9(2,3)6-8(11)12/h7,10H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 5-hydroxy-3,3-dimethylheptanoic acid?
5-hydroxy-3,3-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 5-hydroxy-3,3-dimethylheptanoic acid is sourced from PubChem (CID 18717526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).