2-(2-methylprop-2-enyl)cyclotridecan-1-one

C17H30O — CID 164771739

IUPAC2-(2-methylprop-2-enyl)cyclotridecan-1-one
SMILESC=C(C)CC1CCCCCCCCCCCC1=O
InChIInChI=1S/C17H30O/c1-15(2)14-16-12-10-8-6-4-3-5-7-9-11-13-17(16)18/h16H,1,3-14H2,2H3
InChIKeyYZNVHFLCJKDIQP-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.44
Rot. Bonds2

About 2-(2-methylprop-2-enyl)cyclotridecan-1-one

2-(2-methylprop-2-enyl)cyclotridecan-1-one (PubChem CID 164771739) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)cyclotridecan-1-one.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)cyclotridecan-1-one
PubChem CID164771739
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name2-(2-methylprop-2-enyl)cyclotridecan-1-one
SMILESC=C(C)CC1CCCCCCCCCCCC1=O
InChIInChI=1S/C17H30O/c1-15(2)14-16-12-10-8-6-4-3-5-7-9-11-13-17(16)18/h16H,1,3-14H2,2H3
InChIKeyYZNVHFLCJKDIQP-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)cyclotridecan-1-one?
The IUPAC name of 2-(2-methylprop-2-enyl)cyclotridecan-1-one (CID 164771739) is 2-(2-methylprop-2-enyl)cyclotridecan-1-one.
What is the SMILES notation for 2-(2-methylprop-2-enyl)cyclotridecan-1-one?
The canonical SMILES for 2-(2-methylprop-2-enyl)cyclotridecan-1-one is C=C(C)CC1CCCCCCCCCCCC1=O.
What is the InChIKey of 2-(2-methylprop-2-enyl)cyclotridecan-1-one?
The InChIKey is YZNVHFLCJKDIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-15(2)14-16-12-10-8-6-4-3-5-7-9-11-13-17(16)18/h16H,1,3-14H2,2H3.
What are the key properties of 2-(2-methylprop-2-enyl)cyclotridecan-1-one?
2-(2-methylprop-2-enyl)cyclotridecan-1-one has a molecular weight of 250.43 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)cyclotridecan-1-one is sourced from PubChem (CID 164771739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).