methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate

C19H26O4 — CID 5363311

IUPACmethyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/CCC(C)=O
InChIInChI=1S/C19H26O4/c1-13(7-6-8-14(2)20)9-10-16-15(3)17(21)11-12-19(16,4)18(22)23-5/h7,9-10H,6,8,11-12H2,1-5H3/b10-9+,13-7+
InChIKeyIBEKLXNZXQHTGY-GSSAJISUSA-N
MW318.41 g/mol
LogP3.72
Rot. Bonds6

About methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate

methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 5363311) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID5363311
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/CCC(C)=O
InChIInChI=1S/C19H26O4/c1-13(7-6-8-14(2)20)9-10-16-15(3)17(21)11-12-19(16,4)18(22)23-5/h7,9-10H,6,8,11-12H2,1-5H3/b10-9+,13-7+
InChIKeyIBEKLXNZXQHTGY-GSSAJISUSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate (CID 5363311) is methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/CCC(C)=O.
What is the InChIKey of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is IBEKLXNZXQHTGY-GSSAJISUSA-N. The full InChI is InChI=1S/C19H26O4/c1-13(7-6-8-14(2)20)9-10-16-15(3)17(21)11-12-19(16,4)18(22)23-5/h7,9-10H,6,8,11-12H2,1-5H3/b10-9+,13-7+.
What are the key properties of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate?
methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 5363311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).