3-hydroxy-4-methylheptanoic acid

C8H16O3 — CID 14280453

IUPAC3-hydroxy-4-methylheptanoic acid
SMILESCCCC(C)C(O)CC(=O)O
InChIInChI=1S/C8H16O3/c1-3-4-6(2)7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyDNABWSAKHOTPSW-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.26
Rot. Bonds5

About 3-hydroxy-4-methylheptanoic acid

3-hydroxy-4-methylheptanoic acid (PubChem CID 14280453) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 3-hydroxy-4-methylheptanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-methylheptanoic acid
PubChem CID14280453
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name3-hydroxy-4-methylheptanoic acid
SMILESCCCC(C)C(O)CC(=O)O
InChIInChI=1S/C8H16O3/c1-3-4-6(2)7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyDNABWSAKHOTPSW-UHFFFAOYSA-N
XLogP1.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methylheptanoic acid?
The IUPAC name of 3-hydroxy-4-methylheptanoic acid (CID 14280453) is 3-hydroxy-4-methylheptanoic acid.
What is the SMILES notation for 3-hydroxy-4-methylheptanoic acid?
The canonical SMILES for 3-hydroxy-4-methylheptanoic acid is CCCC(C)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-methylheptanoic acid?
The InChIKey is DNABWSAKHOTPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-4-6(2)7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-hydroxy-4-methylheptanoic acid?
3-hydroxy-4-methylheptanoic acid has a molecular weight of 160.21 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylheptanoic acid is sourced from PubChem (CID 14280453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).