1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one

C13H22O — CID 129257201

IUPAC1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one
SMILESCCC(C)(C)CCC(=O)C1=CCCC1
InChIInChI=1S/C13H22O/c1-4-13(2,3)10-9-12(14)11-7-5-6-8-11/h7H,4-6,8-10H2,1-3H3
InChIKeyPCEWSQBLGNTLFI-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds5

About 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one

1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one (PubChem CID 129257201) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one
PubChem CID129257201
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one
SMILESCCC(C)(C)CCC(=O)C1=CCCC1
InChIInChI=1S/C13H22O/c1-4-13(2,3)10-9-12(14)11-7-5-6-8-11/h7H,4-6,8-10H2,1-3H3
InChIKeyPCEWSQBLGNTLFI-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one?
The IUPAC name of 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one (CID 129257201) is 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one.
What is the SMILES notation for 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one?
The canonical SMILES for 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one is CCC(C)(C)CCC(=O)C1=CCCC1.
What is the InChIKey of 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one?
The InChIKey is PCEWSQBLGNTLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-4-13(2,3)10-9-12(14)11-7-5-6-8-11/h7H,4-6,8-10H2,1-3H3.
What are the key properties of 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one?
1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenten-1-yl)-4,4-dimethylhexan-1-one is sourced from PubChem (CID 129257201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).