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

C18H24O4 — CID 5378624

IUPACmethyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C(C)=C1/C=C/C(C)=C/CCC(C)=O
InChIInChI=1S/C18H24O4/c1-12(7-6-8-13(2)19)9-10-15-14(3)16(20)11-18(15,4)17(21)22-5/h7,9-10H,6,8,11H2,1-5H3/b10-9+,12-7+
InChIKeyXQCJKGYHDKELIZ-YQDZKPHZSA-N
MW304.39 g/mol
LogP3.33
Rot. Bonds6

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

methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 5378624) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID5378624
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C(C)=C1/C=C/C(C)=C/CCC(C)=O
InChIInChI=1S/C18H24O4/c1-12(7-6-8-13(2)19)9-10-15-14(3)16(20)11-18(15,4)17(21)22-5/h7,9-10H,6,8,11H2,1-5H3/b10-9+,12-7+
InChIKeyXQCJKGYHDKELIZ-YQDZKPHZSA-N
XLogP3.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 44575979
Claviridenone G
CID 44575980
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CID 75049123
methyl (1S)-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]-4-oxocyclopent-2-ene-1-carboxylate
CID 49831682
methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
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methyl 2-ethyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875277
methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875325
methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875416
methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate
CID 134875417
methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate
CID 134922680
Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 134973664
methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate
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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-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate (CID 5378624) is methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-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-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)C1(C)CC(=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-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is XQCJKGYHDKELIZ-YQDZKPHZSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(7-6-8-13(2)19)9-10-15-14(3)16(20)11-18(15,4)17(21)22-5/h7,9-10H,6,8,11H2,1-5H3/b10-9+,12-7+.
What are the key properties of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate?
methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.33, 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-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 5378624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).