(2S)-2-octyl-2,3-dihydropyran-4-one

C13H22O2 — CID 10465725

IUPAC(2S)-2-octyl-2,3-dihydropyran-4-one
SMILESCCCCCCCC[C@H]1CC(=O)C=CO1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-13-11-12(14)9-10-15-13/h9-10,13H,2-8,11H2,1H3/t13-/m0/s1
InChIKeyUKJVOAVIMBRFSQ-ZDUSSCGKSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds7

About (2S)-2-octyl-2,3-dihydropyran-4-one

(2S)-2-octyl-2,3-dihydropyran-4-one (PubChem CID 10465725) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-2-octyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S)-2-octyl-2,3-dihydropyran-4-one
PubChem CID10465725
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S)-2-octyl-2,3-dihydropyran-4-one
SMILESCCCCCCCC[C@H]1CC(=O)C=CO1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-13-11-12(14)9-10-15-13/h9-10,13H,2-8,11H2,1H3/t13-/m0/s1
InChIKeyUKJVOAVIMBRFSQ-ZDUSSCGKSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-octyl-2,3-dihydropyran-4-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

(2R)-2-cyclohexyl-2,3-dihydropyran-4-one
CID 10219681
2-Cyclohexyl-2,3-dihydropyran-4-one
CID 11008530
(2R)-2-pentyl-2,3-dihydropyran-4-one
CID 12016843
(2S)-2-cyclohexyl-2,3-dihydropyran-4-one
CID 58886820
(2Z)-1-oxacyclohexadec-2-en-4-one
CID 90000456
(2S)-2-pentyl-2,3-dihydropyran-4-one
CID 10197880
4H-Pyran-4-one, 2-butyl-2,3-dihydro-
CID 10920723
2-Butyl-5-methyl-2,3-dihydropyran-4-one
CID 130036444
(2S)-2-butyl-2,3-dihydropyran-4-one
CID 134896190
(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
CID 135075580
(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
CID 135080588
2-(5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl)-2,3-dihydropyran-4-one
CID 10950806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-octyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S)-2-octyl-2,3-dihydropyran-4-one (CID 10465725) is (2S)-2-octyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S)-2-octyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S)-2-octyl-2,3-dihydropyran-4-one is CCCCCCCC[C@H]1CC(=O)C=CO1.
What is the InChIKey of (2S)-2-octyl-2,3-dihydropyran-4-one?
The InChIKey is UKJVOAVIMBRFSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-13-11-12(14)9-10-15-13/h9-10,13H,2-8,11H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-octyl-2,3-dihydropyran-4-one?
(2S)-2-octyl-2,3-dihydropyran-4-one has a molecular weight of 210.32 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-octyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 10465725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).