2-(hydroxymethyl)pent-4-enyl acetate

C8H14O3 — CID 14485506

IUPAC2-(hydroxymethyl)pent-4-enyl acetate
SMILESC=CCC(CO)COC(C)=O
InChIInChI=1S/C8H14O3/c1-3-4-8(5-9)6-11-7(2)10/h3,8-9H,1,4-6H2,2H3
InChIKeyDGCUTCQQQZDWNX-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds5

About 2-(hydroxymethyl)pent-4-enyl acetate

2-(hydroxymethyl)pent-4-enyl acetate (PubChem CID 14485506) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)pent-4-enyl acetate.

Molecular Properties

Compound Name2-(hydroxymethyl)pent-4-enyl acetate
PubChem CID14485506
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(hydroxymethyl)pent-4-enyl acetate
SMILESC=CCC(CO)COC(C)=O
InChIInChI=1S/C8H14O3/c1-3-4-8(5-9)6-11-7(2)10/h3,8-9H,1,4-6H2,2H3
InChIKeyDGCUTCQQQZDWNX-UHFFFAOYSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(hydroxymethyl)pent-4-enyl acetate?
The IUPAC name of 2-(hydroxymethyl)pent-4-enyl acetate (CID 14485506) is 2-(hydroxymethyl)pent-4-enyl acetate.
What is the SMILES notation for 2-(hydroxymethyl)pent-4-enyl acetate?
The canonical SMILES for 2-(hydroxymethyl)pent-4-enyl acetate is C=CCC(CO)COC(C)=O.
What is the InChIKey of 2-(hydroxymethyl)pent-4-enyl acetate?
The InChIKey is DGCUTCQQQZDWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-8(5-9)6-11-7(2)10/h3,8-9H,1,4-6H2,2H3.
What are the key properties of 2-(hydroxymethyl)pent-4-enyl acetate?
2-(hydroxymethyl)pent-4-enyl acetate has a molecular weight of 158.20 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)pent-4-enyl acetate is sourced from PubChem (CID 14485506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).