methyl 2-oxohept-6-enoate

C8H12O3 — CID 13353649

IUPACmethyl 2-oxohept-6-enoate
SMILESC=CCCCC(=O)C(=O)OC
InChIInChI=1S/C8H12O3/c1-3-4-5-6-7(9)8(10)11-2/h3H,1,4-6H2,2H3
InChIKeyAHPGGWWIKDBYPK-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds5

About methyl 2-oxohept-6-enoate

methyl 2-oxohept-6-enoate (PubChem CID 13353649) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 2-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 2-oxohept-6-enoate
PubChem CID13353649
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 2-oxohept-6-enoate
SMILESC=CCCCC(=O)C(=O)OC
InChIInChI=1S/C8H12O3/c1-3-4-5-6-7(9)8(10)11-2/h3H,1,4-6H2,2H3
InChIKeyAHPGGWWIKDBYPK-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxohept-6-enoate?
The IUPAC name of methyl 2-oxohept-6-enoate (CID 13353649) is methyl 2-oxohept-6-enoate.
What is the SMILES notation for methyl 2-oxohept-6-enoate?
The canonical SMILES for methyl 2-oxohept-6-enoate is C=CCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxohept-6-enoate?
The InChIKey is AHPGGWWIKDBYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-5-6-7(9)8(10)11-2/h3H,1,4-6H2,2H3.
What are the key properties of methyl 2-oxohept-6-enoate?
methyl 2-oxohept-6-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxohept-6-enoate is sourced from PubChem (CID 13353649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).