5-octyloxolan-2-one

C12H22O2 — CID 16821

IUPAC5-octyloxolan-2-one
SMILESCCCCCCCCC1CCC(=O)O1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
InChIKeyWGPCZPLRVAWXPW-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.44
Rot. Bonds7

About 5-octyloxolan-2-one

5-octyloxolan-2-one (PubChem CID 16821) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-octyloxolan-2-one.

Molecular Properties

Compound Name5-octyloxolan-2-one
PubChem CID16821
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-octyloxolan-2-one
SMILESCCCCCCCCC1CCC(=O)O1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
InChIKeyWGPCZPLRVAWXPW-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-octyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-tridecyloxolan-2-one
CID 11065462
(5S)-5-pentacosyloxolan-2-one
CID 11102176
(5R)-5-butyloxolan-2-one
CID 7057971
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
6-icosyloxan-2-one
CID 100966702
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701
8-octyloxocan-2-one
CID 90108064
6-undecyloxane-2,3-dione
CID 90743171
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
5-[(Z)-dec-7-enyl]oxolan-2-one
CID 53238344
4-dodecyloxetan-2-one
CID 90110174
5-[(E)-oct-6-enyl]oxolan-2-one
CID 53238342

Frequently Asked Questions

What is the IUPAC name of 5-octyloxolan-2-one?
The IUPAC name of 5-octyloxolan-2-one (CID 16821) is 5-octyloxolan-2-one.
What is the SMILES notation for 5-octyloxolan-2-one?
The canonical SMILES for 5-octyloxolan-2-one is CCCCCCCCC1CCC(=O)O1.
What is the InChIKey of 5-octyloxolan-2-one?
The InChIKey is WGPCZPLRVAWXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3.
What are the key properties of 5-octyloxolan-2-one?
5-octyloxolan-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyloxolan-2-one is sourced from PubChem (CID 16821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).