methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate

C15H20O4 — CID 71506515

IUPACmethyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
SMILESC=C(CCC(C)=O)CC1=C(C(=O)OC)CCC(=O)C1
InChIInChI=1S/C15H20O4/c1-10(4-5-11(2)16)8-12-9-13(17)6-7-14(12)15(18)19-3/h1,4-9H2,2-3H3
InChIKeyBGADHUFCOONFBQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate

methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate (PubChem CID 71506515) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
PubChem CID71506515
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
SMILESC=C(CCC(C)=O)CC1=C(C(=O)OC)CCC(=O)C1
InChIInChI=1S/C15H20O4/c1-10(4-5-11(2)16)8-12-9-13(17)6-7-14(12)15(18)19-3/h1,4-9H2,2-3H3
InChIKeyBGADHUFCOONFBQ-UHFFFAOYSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate (CID 71506515) is methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate is C=C(CCC(C)=O)CC1=C(C(=O)OC)CCC(=O)C1.
What is the InChIKey of methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate?
The InChIKey is BGADHUFCOONFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(4-5-11(2)16)8-12-9-13(17)6-7-14(12)15(18)19-3/h1,4-9H2,2-3H3.
What are the key properties of methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate?
methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 71506515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).