3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one

C15H26O2 — CID 21399127

IUPAC3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
SMILESCOC(CCC(C)CC1=CC(=O)CC1)C(C)C
InChIInChI=1S/C15H26O2/c1-11(2)15(17-4)8-5-12(3)9-13-6-7-14(16)10-13/h10-12,15H,5-9H2,1-4H3
InChIKeyCNWMHKFLAHIUGN-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.75
Rot. Bonds7

About 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one

3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one (PubChem CID 21399127) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
PubChem CID21399127
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
SMILESCOC(CCC(C)CC1=CC(=O)CC1)C(C)C
InChIInChI=1S/C15H26O2/c1-11(2)15(17-4)8-5-12(3)9-13-6-7-14(16)10-13/h10-12,15H,5-9H2,1-4H3
InChIKeyCNWMHKFLAHIUGN-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one (CID 21399127) is 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one is COC(CCC(C)CC1=CC(=O)CC1)C(C)C.
What is the InChIKey of 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one?
The InChIKey is CNWMHKFLAHIUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(2)15(17-4)8-5-12(3)9-13-6-7-14(16)10-13/h10-12,15H,5-9H2,1-4H3.
What are the key properties of 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one?
3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one has a molecular weight of 238.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one is sourced from PubChem (CID 21399127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).