3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one

C20H24O2 — CID 10780283

IUPAC3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one
SMILESCC(=O)/C(C)=C/C=C/C=C/C=C/C(C)=C/C1=C(C)C(=O)CC1
InChIInChI=1S/C20H24O2/c1-15(14-19-12-13-20(22)17(19)3)10-8-6-5-7-9-11-16(2)18(4)21/h5-11,14H,12-13H2,1-4H3/b6-5+,9-7+,10-8+,15-14+,16-11+
InChIKeyZEVUZQQQWZRCFG-UVHRXFBUSA-N
MW296.41 g/mol
LogP4.82
Rot. Bonds6

About 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one

3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one (PubChem CID 10780283) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one
PubChem CID10780283
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one
SMILESCC(=O)/C(C)=C/C=C/C=C/C=C/C(C)=C/C1=C(C)C(=O)CC1
InChIInChI=1S/C20H24O2/c1-15(14-19-12-13-20(22)17(19)3)10-8-6-5-7-9-11-16(2)18(4)21/h5-11,14H,12-13H2,1-4H3/b6-5+,9-7+,10-8+,15-14+,16-11+
InChIKeyZEVUZQQQWZRCFG-UVHRXFBUSA-N
XLogP4.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one (CID 10780283) is 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one is CC(=O)/C(C)=C/C=C/C=C/C=C/C(C)=C/C1=C(C)C(=O)CC1.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one?
The InChIKey is ZEVUZQQQWZRCFG-UVHRXFBUSA-N. The full InChI is InChI=1S/C20H24O2/c1-15(14-19-12-13-20(22)17(19)3)10-8-6-5-7-9-11-16(2)18(4)21/h5-11,14H,12-13H2,1-4H3/b6-5+,9-7+,10-8+,15-14+,16-11+.
What are the key properties of 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one?
3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one has a molecular weight of 296.41 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 10780283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).