3-methylcyclopentadec-5-en-1-one

C16H28O — CID 54116156

IUPAC3-methylcyclopentadec-5-en-1-one
SMILESCC1CC=CCCCCCCCCCC(=O)C1
InChIInChI=1S/C16H28O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h8,10,15H,2-7,9,11-14H2,1H3
InChIKeyNKMKFQCVDZVEJR-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.05
Rot. Bonds

About 3-methylcyclopentadec-5-en-1-one

3-methylcyclopentadec-5-en-1-one (PubChem CID 54116156) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-methylcyclopentadec-5-en-1-one.

Molecular Properties

Compound Name3-methylcyclopentadec-5-en-1-one
PubChem CID54116156
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name3-methylcyclopentadec-5-en-1-one
SMILESCC1CC=CCCCCCCCCCC(=O)C1
InChIInChI=1S/C16H28O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h8,10,15H,2-7,9,11-14H2,1H3
InChIKeyNKMKFQCVDZVEJR-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.05
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 3-methylcyclopentadec-5-en-1-one?
The IUPAC name of 3-methylcyclopentadec-5-en-1-one (CID 54116156) is 3-methylcyclopentadec-5-en-1-one.
What is the SMILES notation for 3-methylcyclopentadec-5-en-1-one?
The canonical SMILES for 3-methylcyclopentadec-5-en-1-one is CC1CC=CCCCCCCCCCC(=O)C1.
What is the InChIKey of 3-methylcyclopentadec-5-en-1-one?
The InChIKey is NKMKFQCVDZVEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h8,10,15H,2-7,9,11-14H2,1H3.
What are the key properties of 3-methylcyclopentadec-5-en-1-one?
3-methylcyclopentadec-5-en-1-one has a molecular weight of 236.40 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclopentadec-5-en-1-one is sourced from PubChem (CID 54116156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).