4-hydroxybutyl acetate;prop-2-enyl acetate

C11H20O5 — CID 88766466

IUPAC4-hydroxybutyl acetate;prop-2-enyl acetate
SMILESC=CCOC(C)=O.CC(=O)OCCCCO
InChIInChI=1S/C6H12O3.C5H8O2/c1-6(8)9-5-3-2-4-7;1-3-4-7-5(2)6/h7H,2-5H2,1H3;3H,1,4H2,2H3
InChIKeyRIKRIZJMRDZHQB-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.06
Rot. Bonds6

About 4-hydroxybutyl acetate;prop-2-enyl acetate

4-hydroxybutyl acetate;prop-2-enyl acetate (PubChem CID 88766466) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-hydroxybutyl acetate;prop-2-enyl acetate.

Molecular Properties

Compound Name4-hydroxybutyl acetate;prop-2-enyl acetate
PubChem CID88766466
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name4-hydroxybutyl acetate;prop-2-enyl acetate
SMILESC=CCOC(C)=O.CC(=O)OCCCCO
InChIInChI=1S/C6H12O3.C5H8O2/c1-6(8)9-5-3-2-4-7;1-3-4-7-5(2)6/h7H,2-5H2,1H3;3H,1,4H2,2H3
InChIKeyRIKRIZJMRDZHQB-UHFFFAOYSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl acetate;prop-2-enyl acetate?
The IUPAC name of 4-hydroxybutyl acetate;prop-2-enyl acetate (CID 88766466) is 4-hydroxybutyl acetate;prop-2-enyl acetate.
What is the SMILES notation for 4-hydroxybutyl acetate;prop-2-enyl acetate?
The canonical SMILES for 4-hydroxybutyl acetate;prop-2-enyl acetate is C=CCOC(C)=O.CC(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl acetate;prop-2-enyl acetate?
The InChIKey is RIKRIZJMRDZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C5H8O2/c1-6(8)9-5-3-2-4-7;1-3-4-7-5(2)6/h7H,2-5H2,1H3;3H,1,4H2,2H3.
What are the key properties of 4-hydroxybutyl acetate;prop-2-enyl acetate?
4-hydroxybutyl acetate;prop-2-enyl acetate has a molecular weight of 232.28 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl acetate;prop-2-enyl acetate is sourced from PubChem (CID 88766466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).