3-pent-4-enyloxolan-2-one

C9H14O2 — CID 139448427

IUPAC3-pent-4-enyloxolan-2-one
SMILESC=CCCCC1CCOC1=O
InChIInChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-11-9(8)10/h2,8H,1,3-7H2
InChIKeyHBOMYLLFSMBILV-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.91
Rot. Bonds4

About 3-pent-4-enyloxolan-2-one

3-pent-4-enyloxolan-2-one (PubChem CID 139448427) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-pent-4-enyloxolan-2-one.

Molecular Properties

Compound Name3-pent-4-enyloxolan-2-one
PubChem CID139448427
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-pent-4-enyloxolan-2-one
SMILESC=CCCCC1CCOC1=O
InChIInChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-11-9(8)10/h2,8H,1,3-7H2
InChIKeyHBOMYLLFSMBILV-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-pent-4-enyloxolan-2-one?
The IUPAC name of 3-pent-4-enyloxolan-2-one (CID 139448427) is 3-pent-4-enyloxolan-2-one.
What is the SMILES notation for 3-pent-4-enyloxolan-2-one?
The canonical SMILES for 3-pent-4-enyloxolan-2-one is C=CCCCC1CCOC1=O.
What is the InChIKey of 3-pent-4-enyloxolan-2-one?
The InChIKey is HBOMYLLFSMBILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-11-9(8)10/h2,8H,1,3-7H2.
What are the key properties of 3-pent-4-enyloxolan-2-one?
3-pent-4-enyloxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-4-enyloxolan-2-one is sourced from PubChem (CID 139448427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).