3-methylidenecyclopentadecan-1-one

C16H28O — CID 14609951

IUPAC3-methylidenecyclopentadecan-1-one
SMILESC=C1CCCCCCCCCCCCC(=O)C1
InChIInChI=1S/C16H28O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h1-14H2
InChIKeyQBQWSIJFJSWCAE-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.20
Rot. Bonds

About 3-methylidenecyclopentadecan-1-one

3-methylidenecyclopentadecan-1-one (PubChem CID 14609951) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-methylidenecyclopentadecan-1-one.

Molecular Properties

Compound Name3-methylidenecyclopentadecan-1-one
PubChem CID14609951
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name3-methylidenecyclopentadecan-1-one
SMILESC=C1CCCCCCCCCCCCC(=O)C1
InChIInChI=1S/C16H28O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h1-14H2
InChIKeyQBQWSIJFJSWCAE-UHFFFAOYSA-N
XLogP5.20
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 ≤ 55.20
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-methylidenecyclopentadecan-1-one?
The IUPAC name of 3-methylidenecyclopentadecan-1-one (CID 14609951) is 3-methylidenecyclopentadecan-1-one.
What is the SMILES notation for 3-methylidenecyclopentadecan-1-one?
The canonical SMILES for 3-methylidenecyclopentadecan-1-one is C=C1CCCCCCCCCCCCC(=O)C1.
What is the InChIKey of 3-methylidenecyclopentadecan-1-one?
The InChIKey is QBQWSIJFJSWCAE-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/h1-14H2.
What are the key properties of 3-methylidenecyclopentadecan-1-one?
3-methylidenecyclopentadecan-1-one has a molecular weight of 236.40 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenecyclopentadecan-1-one is sourced from PubChem (CID 14609951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).