3-hexoxybutanoic acid

C10H20O3 — CID 43536148

IUPAC3-hexoxybutanoic acid
SMILESCCCCCCOC(C)CC(=O)O
InChIInChI=1S/C10H20O3/c1-3-4-5-6-7-13-9(2)8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChIKeyRZKMHQYQIJGUGS-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.45
Rot. Bonds8

About 3-hexoxybutanoic acid

3-hexoxybutanoic acid (PubChem CID 43536148) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-hexoxybutanoic acid.

Molecular Properties

Compound Name3-hexoxybutanoic acid
PubChem CID43536148
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name3-hexoxybutanoic acid
SMILESCCCCCCOC(C)CC(=O)O
InChIInChI=1S/C10H20O3/c1-3-4-5-6-7-13-9(2)8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChIKeyRZKMHQYQIJGUGS-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-heptoxypentan-2-one
CID 64698347
4-pentoxypentan-2-one
CID 64698356
3,3-dihexadecoxypropanoic acid
CID 88656990
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687
2-nonadecoxybutanedioic acid
CID 122611322
(2S)-2-heptoxypropanoic acid
CID 22301798
2-(1-undecoxyethoxy)acetic acid
CID 122610996
1-(4-methylpentan-2-yloxy)dodecane
CID 15431041
3-ethoxybutanoic acid
CID 20508399
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
methane;2-octadecoxypropan-1-ol
CID 178185801

Frequently Asked Questions

What is the IUPAC name of 3-hexoxybutanoic acid?
The IUPAC name of 3-hexoxybutanoic acid (CID 43536148) is 3-hexoxybutanoic acid.
What is the SMILES notation for 3-hexoxybutanoic acid?
The canonical SMILES for 3-hexoxybutanoic acid is CCCCCCOC(C)CC(=O)O.
What is the InChIKey of 3-hexoxybutanoic acid?
The InChIKey is RZKMHQYQIJGUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-3-4-5-6-7-13-9(2)8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12).
What are the key properties of 3-hexoxybutanoic acid?
3-hexoxybutanoic acid has a molecular weight of 188.27 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxybutanoic acid is sourced from PubChem (CID 43536148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).