(6-methyl-5-oxohept-6-enyl) 3-oxobutanoate

C12H18O4 — CID 118214438

IUPAC(6-methyl-5-oxohept-6-enyl) 3-oxobutanoate
SMILESC=C(C)C(=O)CCCCOC(=O)CC(C)=O
InChIInChI=1S/C12H18O4/c1-9(2)11(14)6-4-5-7-16-12(15)8-10(3)13/h1,4-8H2,2-3H3
InChIKeyAZCOOGWOHLUEGU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds8

About (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate

(6-methyl-5-oxohept-6-enyl) 3-oxobutanoate (PubChem CID 118214438) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate.

Molecular Properties

Compound Name(6-methyl-5-oxohept-6-enyl) 3-oxobutanoate
PubChem CID118214438
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(6-methyl-5-oxohept-6-enyl) 3-oxobutanoate
SMILESC=C(C)C(=O)CCCCOC(=O)CC(C)=O
InChIInChI=1S/C12H18O4/c1-9(2)11(14)6-4-5-7-16-12(15)8-10(3)13/h1,4-8H2,2-3H3
InChIKeyAZCOOGWOHLUEGU-UHFFFAOYSA-N
XLogP1.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate?
The IUPAC name of (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate (CID 118214438) is (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate.
What is the SMILES notation for (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate?
The canonical SMILES for (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate is C=C(C)C(=O)CCCCOC(=O)CC(C)=O.
What is the InChIKey of (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate?
The InChIKey is AZCOOGWOHLUEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(2)11(14)6-4-5-7-16-12(15)8-10(3)13/h1,4-8H2,2-3H3.
What are the key properties of (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate?
(6-methyl-5-oxohept-6-enyl) 3-oxobutanoate has a molecular weight of 226.27 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-oxohept-6-enyl) 3-oxobutanoate is sourced from PubChem (CID 118214438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).