4,5-dibutoxypent-4-en-2-one

C13H24O3 — CID 139599900

IUPAC4,5-dibutoxypent-4-en-2-one
SMILESCCCCOC=C(CC(C)=O)OCCCC
InChIInChI=1S/C13H24O3/c1-4-6-8-15-11-13(10-12(3)14)16-9-7-5-2/h11H,4-10H2,1-3H3
InChIKeySIHPSJBHJLEUSD-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.44
Rot. Bonds10

About 4,5-dibutoxypent-4-en-2-one

4,5-dibutoxypent-4-en-2-one (PubChem CID 139599900) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4,5-dibutoxypent-4-en-2-one.

Molecular Properties

Compound Name4,5-dibutoxypent-4-en-2-one
PubChem CID139599900
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4,5-dibutoxypent-4-en-2-one
SMILESCCCCOC=C(CC(C)=O)OCCCC
InChIInChI=1S/C13H24O3/c1-4-6-8-15-11-13(10-12(3)14)16-9-7-5-2/h11H,4-10H2,1-3H3
InChIKeySIHPSJBHJLEUSD-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Methoxypent-4-en-2-one
CID 20395241
4-Ethoxypent-4-en-2-one
CID 88293586
4-Ethoxy-3,3-dimethylpent-4-en-2-one
CID 88884190
4-Ethoxy-3-methylpent-4-en-2-one
CID 89803444
4-But-1-en-2-yloxybutan-2-one
CID 91135585
4-Propan-2-yloxyhex-4-en-2-one
CID 117804727
2-Ethoxyhept-1-en-4-one
CID 118952064
2-[4-(1,4-Dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione
CID 139792938
4,5-Diethoxyhex-4-en-2-one
CID 150194867
2-Methylbuta-1,3-diene;4-propoxypent-4-en-2-one
CID 164597164
(E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one
CID 165049361
(E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one
CID 25214409

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutoxypent-4-en-2-one?
The IUPAC name of 4,5-dibutoxypent-4-en-2-one (CID 139599900) is 4,5-dibutoxypent-4-en-2-one.
What is the SMILES notation for 4,5-dibutoxypent-4-en-2-one?
The canonical SMILES for 4,5-dibutoxypent-4-en-2-one is CCCCOC=C(CC(C)=O)OCCCC.
What is the InChIKey of 4,5-dibutoxypent-4-en-2-one?
The InChIKey is SIHPSJBHJLEUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-6-8-15-11-13(10-12(3)14)16-9-7-5-2/h11H,4-10H2,1-3H3.
What are the key properties of 4,5-dibutoxypent-4-en-2-one?
4,5-dibutoxypent-4-en-2-one has a molecular weight of 228.33 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutoxypent-4-en-2-one is sourced from PubChem (CID 139599900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).