2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one

C16H28O2 — CID 142855216

IUPAC2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one
SMILESCCCC(C)CC/C=C(\C)C1CC(=O)C(C)(C)O1
InChIInChI=1S/C16H28O2/c1-6-8-12(2)9-7-10-13(3)14-11-15(17)16(4,5)18-14/h10,12,14H,6-9,11H2,1-5H3/b13-10+
InChIKeyJOUBHVBLBTZTDI-JLHYYAGUSA-N
MW252.40 g/mol
LogP4.29
Rot. Bonds6

About 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one

2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one (PubChem CID 142855216) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one
PubChem CID142855216
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one
SMILESCCCC(C)CC/C=C(\C)C1CC(=O)C(C)(C)O1
InChIInChI=1S/C16H28O2/c1-6-8-12(2)9-7-10-13(3)14-11-15(17)16(4,5)18-14/h10,12,14H,6-9,11H2,1-5H3/b13-10+
InChIKeyJOUBHVBLBTZTDI-JLHYYAGUSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-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

(5E,9E)-10-[(2R)-5,5-dimethyloxolan-2-yl]-6-methylundeca-5,9-dien-2-one
CID 162882478
2S,3Z,8R-7-Oxo-deepoxysarcophytoxide
CID 102254406
1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
CID 134961213
1-[(2R)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
CID 134961741
1-[(2R,3R,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
CID 134969318
(6E,14E)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-one
CID 14705439
5-[(2E,6E)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,2-dimethyloxolan-3-one
CID 13579138
5-[(2E,6E)-8-bromo-6-methylocta-2,6-dien-2-yl]-2,2-dimethyloxolan-3-one
CID 44199948
5-[(E)-hex-2-en-2-yl]-2,2-dimethyloxolan-3-one
CID 57978684
(5S)-5-[(E)-hex-2-en-2-yl]-2,2-dimethyloxolan-3-one
CID 57978685
2,2-dimethyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]oxolan-3-one
CID 60020483
Spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one
CID 68754708

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one?
The IUPAC name of 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one (CID 142855216) is 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one?
The canonical SMILES for 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one is CCCC(C)CC/C=C(\C)C1CC(=O)C(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one?
The InChIKey is JOUBHVBLBTZTDI-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-8-12(2)9-7-10-13(3)14-11-15(17)16(4,5)18-14/h10,12,14H,6-9,11H2,1-5H3/b13-10+.
What are the key properties of 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one?
2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one has a molecular weight of 252.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]oxolan-3-one is sourced from PubChem (CID 142855216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).