2-(6-methylheptylidene)cyclopentan-1-one

C13H22O — CID 139648136

IUPAC2-(6-methylheptylidene)cyclopentan-1-one
SMILESCC(C)CCCCC=C1CCCC1=O
InChIInChI=1S/C13H22O/c1-11(2)7-4-3-5-8-12-9-6-10-13(12)14/h8,11H,3-7,9-10H2,1-2H3
InChIKeyPSKQDHGMOCQGSK-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds5

About 2-(6-methylheptylidene)cyclopentan-1-one

2-(6-methylheptylidene)cyclopentan-1-one (PubChem CID 139648136) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-(6-methylheptylidene)cyclopentan-1-one.

Molecular Properties

Compound Name2-(6-methylheptylidene)cyclopentan-1-one
PubChem CID139648136
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-(6-methylheptylidene)cyclopentan-1-one
SMILESCC(C)CCCCC=C1CCCC1=O
InChIInChI=1S/C13H22O/c1-11(2)7-4-3-5-8-12-9-6-10-13(12)14/h8,11H,3-7,9-10H2,1-2H3
InChIKeyPSKQDHGMOCQGSK-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylheptylidene)cyclopentan-1-one?
The IUPAC name of 2-(6-methylheptylidene)cyclopentan-1-one (CID 139648136) is 2-(6-methylheptylidene)cyclopentan-1-one.
What is the SMILES notation for 2-(6-methylheptylidene)cyclopentan-1-one?
The canonical SMILES for 2-(6-methylheptylidene)cyclopentan-1-one is CC(C)CCCCC=C1CCCC1=O.
What is the InChIKey of 2-(6-methylheptylidene)cyclopentan-1-one?
The InChIKey is PSKQDHGMOCQGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-11(2)7-4-3-5-8-12-9-6-10-13(12)14/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 2-(6-methylheptylidene)cyclopentan-1-one?
2-(6-methylheptylidene)cyclopentan-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 2-(6-methylheptylidene)cyclopentan-1-one is sourced from PubChem (CID 139648136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).