3-(hydroxymethyl)pent-4-en-2-one

C6H10O2 — CID 88503737

IUPAC3-(hydroxymethyl)pent-4-en-2-one
SMILESC=CC(CO)C(C)=O
InChIInChI=1S/C6H10O2/c1-3-6(4-7)5(2)8/h3,6-7H,1,4H2,2H3
InChIKeyILCVMPSHJYPKLQ-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.37
Rot. Bonds3

About 3-(hydroxymethyl)pent-4-en-2-one

3-(hydroxymethyl)pent-4-en-2-one (PubChem CID 88503737) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 3-(hydroxymethyl)pent-4-en-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)pent-4-en-2-one
PubChem CID88503737
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name3-(hydroxymethyl)pent-4-en-2-one
SMILESC=CC(CO)C(C)=O
InChIInChI=1S/C6H10O2/c1-3-6(4-7)5(2)8/h3,6-7H,1,4H2,2H3
InChIKeyILCVMPSHJYPKLQ-UHFFFAOYSA-N
XLogP0.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)pent-4-en-2-one?
The IUPAC name of 3-(hydroxymethyl)pent-4-en-2-one (CID 88503737) is 3-(hydroxymethyl)pent-4-en-2-one.
What is the SMILES notation for 3-(hydroxymethyl)pent-4-en-2-one?
The canonical SMILES for 3-(hydroxymethyl)pent-4-en-2-one is C=CC(CO)C(C)=O.
What is the InChIKey of 3-(hydroxymethyl)pent-4-en-2-one?
The InChIKey is ILCVMPSHJYPKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-6(4-7)5(2)8/h3,6-7H,1,4H2,2H3.
What are the key properties of 3-(hydroxymethyl)pent-4-en-2-one?
3-(hydroxymethyl)pent-4-en-2-one has a molecular weight of 114.14 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)pent-4-en-2-one is sourced from PubChem (CID 88503737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).