1-penta-1,4-dien-3-yloxypropan-2-one

C8H12O2 — CID 91456526

IUPAC1-penta-1,4-dien-3-yloxypropan-2-one
SMILESC=CC(C=C)OCC(C)=O
InChIInChI=1S/C8H12O2/c1-4-8(5-2)10-6-7(3)9/h4-5,8H,1-2,6H2,3H3
InChIKeyJYMAWSUSWPGEAY-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.33
Rot. Bonds5

About 1-penta-1,4-dien-3-yloxypropan-2-one

1-penta-1,4-dien-3-yloxypropan-2-one (PubChem CID 91456526) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-penta-1,4-dien-3-yloxypropan-2-one.

Molecular Properties

Compound Name1-penta-1,4-dien-3-yloxypropan-2-one
PubChem CID91456526
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-penta-1,4-dien-3-yloxypropan-2-one
SMILESC=CC(C=C)OCC(C)=O
InChIInChI=1S/C8H12O2/c1-4-8(5-2)10-6-7(3)9/h4-5,8H,1-2,6H2,3H3
InChIKeyJYMAWSUSWPGEAY-UHFFFAOYSA-N
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-penta-1,4-dien-3-yloxypropan-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

Related Compounds

1-(Prop-2-en-1-yloxy)propan-2-one
CID 10909536
1-Methoxy-3-prop-2-enoxypropan-2-one
CID 24823865
3-[(E)-but-2-enoxy]butan-2-one
CID 62277876
(2S)-2-methoxybut-3-enal
CID 11194297
1,3-Bis(prop-2-enoxy)propan-2-one
CID 14710514
2-Methoxybut-3-enal
CID 57147295
Penta-1,4-dien-3-yl 2-methoxyacetate
CID 59815190
(+/-)-4-(Prop-2-en-1-yloxy)pent-1-en-3-one
CID 86660004
1-But-3-en-2-yloxypropan-2-one
CID 88849350
2-Pent-1-en-3-yloxyacetaldehyde
CID 90250236
1-[(Z)-4-methoxybut-2-enoxy]propan-2-one
CID 90334139
3-Pent-3-en-2-yloxybutan-2-one
CID 90741948

Frequently Asked Questions

What is the IUPAC name of 1-penta-1,4-dien-3-yloxypropan-2-one?
The IUPAC name of 1-penta-1,4-dien-3-yloxypropan-2-one (CID 91456526) is 1-penta-1,4-dien-3-yloxypropan-2-one.
What is the SMILES notation for 1-penta-1,4-dien-3-yloxypropan-2-one?
The canonical SMILES for 1-penta-1,4-dien-3-yloxypropan-2-one is C=CC(C=C)OCC(C)=O.
What is the InChIKey of 1-penta-1,4-dien-3-yloxypropan-2-one?
The InChIKey is JYMAWSUSWPGEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-8(5-2)10-6-7(3)9/h4-5,8H,1-2,6H2,3H3.
What are the key properties of 1-penta-1,4-dien-3-yloxypropan-2-one?
1-penta-1,4-dien-3-yloxypropan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-penta-1,4-dien-3-yloxypropan-2-one is sourced from PubChem (CID 91456526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).