3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one

C12H18O2 — CID 11805603

IUPAC3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one
SMILESCC1=C(CCC(=O)C(C)C)C(=O)CC1
InChIInChI=1S/C12H18O2/c1-8(2)11(13)7-5-10-9(3)4-6-12(10)14/h8H,4-7H2,1-3H3
InChIKeyQBJRWILRKXOIGS-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.67
Rot. Bonds4

About 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one

3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one (PubChem CID 11805603) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one
PubChem CID11805603
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one
SMILESCC1=C(CCC(=O)C(C)C)C(=O)CC1
InChIInChI=1S/C12H18O2/c1-8(2)11(13)7-5-10-9(3)4-6-12(10)14/h8H,4-7H2,1-3H3
InChIKeyQBJRWILRKXOIGS-UHFFFAOYSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one?
The IUPAC name of 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one (CID 11805603) is 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one is CC1=C(CCC(=O)C(C)C)C(=O)CC1.
What is the InChIKey of 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one?
The InChIKey is QBJRWILRKXOIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)11(13)7-5-10-9(3)4-6-12(10)14/h8H,4-7H2,1-3H3.
What are the key properties of 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one?
3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one is sourced from PubChem (CID 11805603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).