3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one

C11H14O2 — CID 162971923

IUPAC3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one
SMILESCC=CCC1=C(C=CC)C(=O)OC1
InChIInChI=1S/C11H14O2/c1-3-5-7-9-8-13-11(12)10(9)6-4-2/h3-6H,7-8H2,1-2H3
InChIKeyNPBJHCVHBJXIDJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.38
Rot. Bonds3

About 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one

3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one (PubChem CID 162971923) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one.

Molecular Properties

Compound Name3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one
PubChem CID162971923
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one
SMILESCC=CCC1=C(C=CC)C(=O)OC1
InChIInChI=1S/C11H14O2/c1-3-5-7-9-8-13-11(12)10(9)6-4-2/h3-6H,7-8H2,1-2H3
InChIKeyNPBJHCVHBJXIDJ-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexenyl tiglate, (3Z)-
CID 15461361
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109
Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
Alpha,beta-acariolide
CID 11041080
3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
CID 86573697
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Tricladolide D
CID 11708371
Bombardolide D
CID 10375070
Z-3-Hexenyl tiglate
CID 5352469
(E)-Hex-3-enyl (E)-2-methylbut-2-enoate
CID 6034479
3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10953862
3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10986587

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one?
The IUPAC name of 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one (CID 162971923) is 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one.
What is the SMILES notation for 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one?
The canonical SMILES for 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one is CC=CCC1=C(C=CC)C(=O)OC1.
What is the InChIKey of 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one?
The InChIKey is NPBJHCVHBJXIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-7-9-8-13-11(12)10(9)6-4-2/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one?
3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one has a molecular weight of 178.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one is sourced from PubChem (CID 162971923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).