[4-hydroxy-3-(hydroxymethyl)butyl] acetate

C7H14O4 — CID 87761693

IUPAC[4-hydroxy-3-(hydroxymethyl)butyl] acetate
SMILESCC(=O)OCCC(CO)CO
InChIInChI=1S/C7H14O4/c1-6(10)11-3-2-7(4-8)5-9/h7-9H,2-5H2,1H3
InChIKeyBEGWPCVPGOIXQM-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.46
Rot. Bonds5

About [4-hydroxy-3-(hydroxymethyl)butyl] acetate

[4-hydroxy-3-(hydroxymethyl)butyl] acetate (PubChem CID 87761693) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is [4-hydroxy-3-(hydroxymethyl)butyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-3-(hydroxymethyl)butyl] acetate
PubChem CID87761693
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name[4-hydroxy-3-(hydroxymethyl)butyl] acetate
SMILESCC(=O)OCCC(CO)CO
InChIInChI=1S/C7H14O4/c1-6(10)11-3-2-7(4-8)5-9/h7-9H,2-5H2,1H3
InChIKeyBEGWPCVPGOIXQM-UHFFFAOYSA-N
XLogP-0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(hydroxymethyl)butyl] acetate?
The IUPAC name of [4-hydroxy-3-(hydroxymethyl)butyl] acetate (CID 87761693) is [4-hydroxy-3-(hydroxymethyl)butyl] acetate.
What is the SMILES notation for [4-hydroxy-3-(hydroxymethyl)butyl] acetate?
The canonical SMILES for [4-hydroxy-3-(hydroxymethyl)butyl] acetate is CC(=O)OCCC(CO)CO.
What is the InChIKey of [4-hydroxy-3-(hydroxymethyl)butyl] acetate?
The InChIKey is BEGWPCVPGOIXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-6(10)11-3-2-7(4-8)5-9/h7-9H,2-5H2,1H3.
What are the key properties of [4-hydroxy-3-(hydroxymethyl)butyl] acetate?
[4-hydroxy-3-(hydroxymethyl)butyl] acetate has a molecular weight of 162.18 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(hydroxymethyl)butyl] acetate is sourced from PubChem (CID 87761693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).