4-hydroxybutyl 2-oxopropanoate

C7H12O4 — CID 54210442

IUPAC4-hydroxybutyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCCO
InChIInChI=1S/C7H12O4/c1-6(9)7(10)11-5-3-2-4-8/h8H,2-5H2,1H3
InChIKeyPVOSRTXCQRKDTL-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.11
Rot. Bonds5

About 4-hydroxybutyl 2-oxopropanoate

4-hydroxybutyl 2-oxopropanoate (PubChem CID 54210442) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-hydroxybutyl 2-oxopropanoate.

Molecular Properties

Compound Name4-hydroxybutyl 2-oxopropanoate
PubChem CID54210442
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-hydroxybutyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCCO
InChIInChI=1S/C7H12O4/c1-6(9)7(10)11-5-3-2-4-8/h8H,2-5H2,1H3
InChIKeyPVOSRTXCQRKDTL-UHFFFAOYSA-N
XLogP-0.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2-oxopropanoate?
The IUPAC name of 4-hydroxybutyl 2-oxopropanoate (CID 54210442) is 4-hydroxybutyl 2-oxopropanoate.
What is the SMILES notation for 4-hydroxybutyl 2-oxopropanoate?
The canonical SMILES for 4-hydroxybutyl 2-oxopropanoate is CC(=O)C(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl 2-oxopropanoate?
The InChIKey is PVOSRTXCQRKDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-6(9)7(10)11-5-3-2-4-8/h8H,2-5H2,1H3.
What are the key properties of 4-hydroxybutyl 2-oxopropanoate?
4-hydroxybutyl 2-oxopropanoate has a molecular weight of 160.17 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-oxopropanoate is sourced from PubChem (CID 54210442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).