8-octyloxocan-2-one

C15H28O2 — CID 90108064

IUPAC8-octyloxocan-2-one
SMILESCCCCCCCCC1CCCCCC(=O)O1
InChIInChI=1S/C15H28O2/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-15(16)17-14/h14H,2-13H2,1H3
InChIKeyWPCOAUDONZGDDC-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.61
Rot. Bonds7

About 8-octyloxocan-2-one

8-octyloxocan-2-one (PubChem CID 90108064) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 8-octyloxocan-2-one.

Molecular Properties

Compound Name8-octyloxocan-2-one
PubChem CID90108064
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name8-octyloxocan-2-one
SMILESCCCCCCCCC1CCCCCC(=O)O1
InChIInChI=1S/C15H28O2/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-15(16)17-14/h14H,2-13H2,1H3
InChIKeyWPCOAUDONZGDDC-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.61
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-icosyloxan-2-one
CID 100966702
(5S)-5-tridecyloxolan-2-one
CID 11065462
13-propyl-oxacyclotridecan-2-one
CID 54410072
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
10-(7-hydroxyheptyl)oxecan-2-one
CID 141387708
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione
CID 177457113
(9R)-9-ethyloxonan-2-one
CID 54340758
(5R)-5-butyloxolan-2-one
CID 7057971
16-ethyl-oxacyclohexadecan-2-one
CID 71324140
7-hexyloxepane-2-thione
CID 134893057

Frequently Asked Questions

What is the IUPAC name of 8-octyloxocan-2-one?
The IUPAC name of 8-octyloxocan-2-one (CID 90108064) is 8-octyloxocan-2-one.
What is the SMILES notation for 8-octyloxocan-2-one?
The canonical SMILES for 8-octyloxocan-2-one is CCCCCCCCC1CCCCCC(=O)O1.
What is the InChIKey of 8-octyloxocan-2-one?
The InChIKey is WPCOAUDONZGDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-15(16)17-14/h14H,2-13H2,1H3.
What are the key properties of 8-octyloxocan-2-one?
8-octyloxocan-2-one has a molecular weight of 240.39 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-octyloxocan-2-one is sourced from PubChem (CID 90108064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).