3-methoxybutanoic acid

C5H10O3 — CID 24803

IUPAC3-methoxybutanoic acid
SMILESCOC(C)CC(=O)O
InChIInChI=1S/C5H10O3/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyMXJDPWXQIVDAPH-UHFFFAOYSA-N
MW118.13 g/mol
LogP0.50
Rot. Bonds3

About 3-methoxybutanoic acid

3-methoxybutanoic acid (PubChem CID 24803) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 3-methoxybutanoic acid.

Molecular Properties

Compound Name3-methoxybutanoic acid
PubChem CID24803
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name3-methoxybutanoic acid
SMILESCOC(C)CC(=O)O
InChIInChI=1S/C5H10O3/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyMXJDPWXQIVDAPH-UHFFFAOYSA-N
XLogP0.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybutanoic acid?
The IUPAC name of 3-methoxybutanoic acid (CID 24803) is 3-methoxybutanoic acid.
What is the SMILES notation for 3-methoxybutanoic acid?
The canonical SMILES for 3-methoxybutanoic acid is COC(C)CC(=O)O.
What is the InChIKey of 3-methoxybutanoic acid?
The InChIKey is MXJDPWXQIVDAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7).
What are the key properties of 3-methoxybutanoic acid?
3-methoxybutanoic acid has a molecular weight of 118.13 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutanoic acid is sourced from PubChem (CID 24803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).