2-methyl-4-pent-4-ynyl-2H-furan-5-one

C10H12O2 — CID 134971973

IUPAC2-methyl-4-pent-4-ynyl-2H-furan-5-one
SMILESC#CCCCC1=CC(C)OC1=O
InChIInChI=1S/C10H12O2/c1-3-4-5-6-9-7-8(2)12-10(9)11/h1,7-8H,4-6H2,2H3
InChIKeyVOZLRKCEFKDAPK-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.66
Rot. Bonds3

About 2-methyl-4-pent-4-ynyl-2H-furan-5-one

2-methyl-4-pent-4-ynyl-2H-furan-5-one (PubChem CID 134971973) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-methyl-4-pent-4-ynyl-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-pent-4-ynyl-2H-furan-5-one
PubChem CID134971973
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-methyl-4-pent-4-ynyl-2H-furan-5-one
SMILESC#CCCCC1=CC(C)OC1=O
InChIInChI=1S/C10H12O2/c1-3-4-5-6-9-7-8(2)12-10(9)11/h1,7-8H,4-6H2,2H3
InChIKeyVOZLRKCEFKDAPK-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-pent-4-ynyl-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-dodec-11-ynyl-2-methyl-2H-furan-5-one
CID 10801466
Manshurolide
CID 14527198
3-butyl-2(5H)-furanone
CID 11768654
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(2R)-4-[(11Z)-hexadeca-11,15-dien-7,9-diynyl]-2-methyl-2H-furan-5-one
CID 145958511
Neo-aristolactone
CID 5315198
(5s)-3-[(3e,5s)-5-Hydroxy-3-hepten-6-yn-1-yl]-5-methyl-2(5h)-furanone
CID 10352939
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 10359306
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 11110711
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531
(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237
4-dodec-11-ynyl-2-methyl-2H-furan-5-one
CID 21590553

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pent-4-ynyl-2H-furan-5-one?
The IUPAC name of 2-methyl-4-pent-4-ynyl-2H-furan-5-one (CID 134971973) is 2-methyl-4-pent-4-ynyl-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-pent-4-ynyl-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-pent-4-ynyl-2H-furan-5-one is C#CCCCC1=CC(C)OC1=O.
What is the InChIKey of 2-methyl-4-pent-4-ynyl-2H-furan-5-one?
The InChIKey is VOZLRKCEFKDAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-4-5-6-9-7-8(2)12-10(9)11/h1,7-8H,4-6H2,2H3.
What are the key properties of 2-methyl-4-pent-4-ynyl-2H-furan-5-one?
2-methyl-4-pent-4-ynyl-2H-furan-5-one has a molecular weight of 164.20 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pent-4-ynyl-2H-furan-5-one is sourced from PubChem (CID 134971973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).