3-methylcyclotridecan-1-one

C14H26O — CID 3017257

IUPAC3-methylcyclotridecan-1-one
SMILESCC1CCCCCCCCCCC(=O)C1
InChIInChI=1S/C14H26O/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)12-13/h13H,2-12H2,1H3
InChIKeyCVMWCRDXSQGRSJ-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.50
Rot. Bonds

About 3-methylcyclotridecan-1-one

3-methylcyclotridecan-1-one (PubChem CID 3017257) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 3-methylcyclotridecan-1-one.

Molecular Properties

Compound Name3-methylcyclotridecan-1-one
PubChem CID3017257
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name3-methylcyclotridecan-1-one
SMILESCC1CCCCCCCCCCC(=O)C1
InChIInChI=1S/C14H26O/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)12-13/h13H,2-12H2,1H3
InChIKeyCVMWCRDXSQGRSJ-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclotridecan-1-one?
The IUPAC name of 3-methylcyclotridecan-1-one (CID 3017257) is 3-methylcyclotridecan-1-one.
What is the SMILES notation for 3-methylcyclotridecan-1-one?
The canonical SMILES for 3-methylcyclotridecan-1-one is CC1CCCCCCCCCCC(=O)C1.
What is the InChIKey of 3-methylcyclotridecan-1-one?
The InChIKey is CVMWCRDXSQGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)12-13/h13H,2-12H2,1H3.
What are the key properties of 3-methylcyclotridecan-1-one?
3-methylcyclotridecan-1-one has a molecular weight of 210.36 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclotridecan-1-one is sourced from PubChem (CID 3017257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).