[(E)-6-methyl-7-oxohept-5-enyl] acetate

C10H16O3 — CID 11217639

IUPAC[(E)-6-methyl-7-oxohept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(\C)C=O
InChIInChI=1S/C10H16O3/c1-9(8-11)6-4-3-5-7-13-10(2)12/h6,8H,3-5,7H2,1-2H3/b9-6+
InChIKeyACCIJLQMJBXAAM-RMKNXTFCSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About [(E)-6-methyl-7-oxohept-5-enyl] acetate

[(E)-6-methyl-7-oxohept-5-enyl] acetate (PubChem CID 11217639) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(E)-6-methyl-7-oxohept-5-enyl] acetate.

Molecular Properties

Compound Name[(E)-6-methyl-7-oxohept-5-enyl] acetate
PubChem CID11217639
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(E)-6-methyl-7-oxohept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(\C)C=O
InChIInChI=1S/C10H16O3/c1-9(8-11)6-4-3-5-7-13-10(2)12/h6,8H,3-5,7H2,1-2H3/b9-6+
InChIKeyACCIJLQMJBXAAM-RMKNXTFCSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-6-methyl-7-oxohept-5-enyl] acetate?
The IUPAC name of [(E)-6-methyl-7-oxohept-5-enyl] acetate (CID 11217639) is [(E)-6-methyl-7-oxohept-5-enyl] acetate.
What is the SMILES notation for [(E)-6-methyl-7-oxohept-5-enyl] acetate?
The canonical SMILES for [(E)-6-methyl-7-oxohept-5-enyl] acetate is CC(=O)OCCCC/C=C(\C)C=O.
What is the InChIKey of [(E)-6-methyl-7-oxohept-5-enyl] acetate?
The InChIKey is ACCIJLQMJBXAAM-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(8-11)6-4-3-5-7-13-10(2)12/h6,8H,3-5,7H2,1-2H3/b9-6+.
What are the key properties of [(E)-6-methyl-7-oxohept-5-enyl] acetate?
[(E)-6-methyl-7-oxohept-5-enyl] acetate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-methyl-7-oxohept-5-enyl] acetate is sourced from PubChem (CID 11217639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).