4-pent-4-enoxybutan-2-one

C9H16O2 — CID 79113421

IUPAC4-pent-4-enoxybutan-2-one
SMILESC=CCCCOCCC(C)=O
InChIInChI=1S/C9H16O2/c1-3-4-5-7-11-8-6-9(2)10/h3H,1,4-8H2,2H3
InChIKeyYIVFVABMBAMFDR-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds7

About 4-pent-4-enoxybutan-2-one

4-pent-4-enoxybutan-2-one (PubChem CID 79113421) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-pent-4-enoxybutan-2-one.

Molecular Properties

Compound Name4-pent-4-enoxybutan-2-one
PubChem CID79113421
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-pent-4-enoxybutan-2-one
SMILESC=CCCCOCCC(C)=O
InChIInChI=1S/C9H16O2/c1-3-4-5-7-11-8-6-9(2)10/h3H,1,4-8H2,2H3
InChIKeyYIVFVABMBAMFDR-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pent-4-en-1-yl 3-oxobutanoate
CID 12355049
4,5-Dibutoxypent-4-en-2-one
CID 139599900
Ethyl 3-pent-4-enoxypropanoate
CID 79113239
5-Propoxypent-1-en-3-one
CID 22964566
5-Butoxypent-1-en-3-one
CID 23534053
5-Propan-2-yloxypent-1-en-3-one
CID 57244368
5-(3-Oxopent-4-enoxy)pent-1-en-3-one
CID 57263299
5-Ethoxypent-1-en-3-one
CID 87978915
4-Ethoxypent-4-en-2-one
CID 88293586
Ethoxyethane;hepta-1,6-dien-4-one
CID 88489360
3-Oxohex-5-enyl acetate
CID 88584405
4-But-1-en-2-yloxybutan-2-one
CID 91135585

Frequently Asked Questions

What is the IUPAC name of 4-pent-4-enoxybutan-2-one?
The IUPAC name of 4-pent-4-enoxybutan-2-one (CID 79113421) is 4-pent-4-enoxybutan-2-one.
What is the SMILES notation for 4-pent-4-enoxybutan-2-one?
The canonical SMILES for 4-pent-4-enoxybutan-2-one is C=CCCCOCCC(C)=O.
What is the InChIKey of 4-pent-4-enoxybutan-2-one?
The InChIKey is YIVFVABMBAMFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-7-11-8-6-9(2)10/h3H,1,4-8H2,2H3.
What are the key properties of 4-pent-4-enoxybutan-2-one?
4-pent-4-enoxybutan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-enoxybutan-2-one is sourced from PubChem (CID 79113421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).