1-pent-3-ynoxypropan-2-one

C8H12O2 — CID 164846312

IUPAC1-pent-3-ynoxypropan-2-one
SMILESCC#CCCOCC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-10-7-8(2)9/h5-7H2,1-2H3
InChIKeyQFWLFVYNKAEDJL-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.01
Rot. Bonds4

About 1-pent-3-ynoxypropan-2-one

1-pent-3-ynoxypropan-2-one (PubChem CID 164846312) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-pent-3-ynoxypropan-2-one.

Molecular Properties

Compound Name1-pent-3-ynoxypropan-2-one
PubChem CID164846312
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-pent-3-ynoxypropan-2-one
SMILESCC#CCCOCC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-10-7-8(2)9/h5-7H2,1-2H3
InChIKeyQFWLFVYNKAEDJL-UHFFFAOYSA-N
XLogP1.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.01
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 1-pent-3-ynoxypropan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pent-3-ynoxypropan-2-one?
The IUPAC name of 1-pent-3-ynoxypropan-2-one (CID 164846312) is 1-pent-3-ynoxypropan-2-one.
What is the SMILES notation for 1-pent-3-ynoxypropan-2-one?
The canonical SMILES for 1-pent-3-ynoxypropan-2-one is CC#CCCOCC(C)=O.
What is the InChIKey of 1-pent-3-ynoxypropan-2-one?
The InChIKey is QFWLFVYNKAEDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-6-10-7-8(2)9/h5-7H2,1-2H3.
What are the key properties of 1-pent-3-ynoxypropan-2-one?
1-pent-3-ynoxypropan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynoxypropan-2-one is sourced from PubChem (CID 164846312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).