1-hept-1-en-4-yloxybut-3-en-2-one

C11H18O2 — CID 118682773

IUPAC1-hept-1-en-4-yloxybut-3-en-2-one
SMILESC=CCC(CCC)OCC(=O)C=C
InChIInChI=1S/C11H18O2/c1-4-7-11(8-5-2)13-9-10(12)6-3/h4,6,11H,1,3,5,7-9H2,2H3
InChIKeyUMMBNNKOZMUJQO-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.50
Rot. Bonds8

About 1-hept-1-en-4-yloxybut-3-en-2-one

1-hept-1-en-4-yloxybut-3-en-2-one (PubChem CID 118682773) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-hept-1-en-4-yloxybut-3-en-2-one.

Molecular Properties

Compound Name1-hept-1-en-4-yloxybut-3-en-2-one
PubChem CID118682773
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-hept-1-en-4-yloxybut-3-en-2-one
SMILESC=CCC(CCC)OCC(=O)C=C
InChIInChI=1S/C11H18O2/c1-4-7-11(8-5-2)13-9-10(12)6-3/h4,6,11H,1,3,5,7-9H2,2H3
InChIKeyUMMBNNKOZMUJQO-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hept-1-en-4-yloxybut-3-en-2-one?
The IUPAC name of 1-hept-1-en-4-yloxybut-3-en-2-one (CID 118682773) is 1-hept-1-en-4-yloxybut-3-en-2-one.
What is the SMILES notation for 1-hept-1-en-4-yloxybut-3-en-2-one?
The canonical SMILES for 1-hept-1-en-4-yloxybut-3-en-2-one is C=CCC(CCC)OCC(=O)C=C.
What is the InChIKey of 1-hept-1-en-4-yloxybut-3-en-2-one?
The InChIKey is UMMBNNKOZMUJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-7-11(8-5-2)13-9-10(12)6-3/h4,6,11H,1,3,5,7-9H2,2H3.
What are the key properties of 1-hept-1-en-4-yloxybut-3-en-2-one?
1-hept-1-en-4-yloxybut-3-en-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-1-en-4-yloxybut-3-en-2-one is sourced from PubChem (CID 118682773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).