6-tridecyloxan-2-one

C18H34O2 — CID 518573

IUPAC6-tridecyloxan-2-one
SMILESCCCCCCCCCCCCCC1CCCC(=O)O1
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19)20-17/h17H,2-16H2,1H3
InChIKeyVVLRVPJYFLFSQG-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.78
Rot. Bonds12

About 6-tridecyloxan-2-one

6-tridecyloxan-2-one (PubChem CID 518573) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 6-tridecyloxan-2-one.

Molecular Properties

Compound Name6-tridecyloxan-2-one
PubChem CID518573
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name6-tridecyloxan-2-one
SMILESCCCCCCCCCCCCCC1CCCC(=O)O1
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19)20-17/h17H,2-16H2,1H3
InChIKeyVVLRVPJYFLFSQG-UHFFFAOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tridecyloxan-2-one?
The IUPAC name of 6-tridecyloxan-2-one (CID 518573) is 6-tridecyloxan-2-one.
What is the SMILES notation for 6-tridecyloxan-2-one?
The canonical SMILES for 6-tridecyloxan-2-one is CCCCCCCCCCCCCC1CCCC(=O)O1.
What is the InChIKey of 6-tridecyloxan-2-one?
The InChIKey is VVLRVPJYFLFSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19)20-17/h17H,2-16H2,1H3.
What are the key properties of 6-tridecyloxan-2-one?
6-tridecyloxan-2-one has a molecular weight of 282.47 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tridecyloxan-2-one is sourced from PubChem (CID 518573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).