5-tridecyloxan-2-one

C18H34O2 — CID 171636062

IUPAC5-tridecyloxan-2-one
SMILESCCCCCCCCCCCCCC1CCC(=O)OC1
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(19)20-16-17/h17H,2-16H2,1H3
InChIKeyQJINRTXPBNHZTJ-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.64
Rot. Bonds12

About 5-tridecyloxan-2-one

5-tridecyloxan-2-one (PubChem CID 171636062) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 5-tridecyloxan-2-one.

Molecular Properties

Compound Name5-tridecyloxan-2-one
PubChem CID171636062
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name5-tridecyloxan-2-one
SMILESCCCCCCCCCCCCCC1CCC(=O)OC1
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(19)20-16-17/h17H,2-16H2,1H3
InChIKeyQJINRTXPBNHZTJ-UHFFFAOYSA-N
XLogP5.64
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 ≤ 55.64
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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Related Compounds

6-dodecyloxepan-2-one
CID 141057550
5-[2-(4-octylphenyl)ethyl]oxan-2-one
CID 145410831
5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one
CID 22737213
(5R)-5-butyloxepan-2-one
CID 71354172
(5S)-5-butyloxepan-2-one
CID 100982091
4-decylcyclohexan-1-one
CID 13479948
5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one
CID 59659634
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
CID 15006713
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
5-[2-[2-[2-(6-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633462

Frequently Asked Questions

What is the IUPAC name of 5-tridecyloxan-2-one?
The IUPAC name of 5-tridecyloxan-2-one (CID 171636062) is 5-tridecyloxan-2-one.
What is the SMILES notation for 5-tridecyloxan-2-one?
The canonical SMILES for 5-tridecyloxan-2-one is CCCCCCCCCCCCCC1CCC(=O)OC1.
What is the InChIKey of 5-tridecyloxan-2-one?
The InChIKey is QJINRTXPBNHZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(19)20-16-17/h17H,2-16H2,1H3.
What are the key properties of 5-tridecyloxan-2-one?
5-tridecyloxan-2-one has a molecular weight of 282.47 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tridecyloxan-2-one is sourced from PubChem (CID 171636062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).