ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate

C16H28O4 — CID 142626801

IUPACethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate
SMILESCCCCC(CC1(C(=O)OCC)CO1)C1CCCCO1
InChIInChI=1S/C16H28O4/c1-3-5-8-13(14-9-6-7-10-19-14)11-16(12-20-16)15(17)18-4-2/h13-14H,3-12H2,1-2H3
InChIKeyDVGBPOBTQFRDRV-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.08
Rot. Bonds8

About ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate

ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate (PubChem CID 142626801) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate
PubChem CID142626801
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate
SMILESCCCCC(CC1(C(=O)OCC)CO1)C1CCCCO1
InChIInChI=1S/C16H28O4/c1-3-5-8-13(14-9-6-7-10-19-14)11-16(12-20-16)15(17)18-4-2/h13-14H,3-12H2,1-2H3
InChIKeyDVGBPOBTQFRDRV-UHFFFAOYSA-N
XLogP3.08
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate 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

Liguhodgcins B
CID 60154790
[(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate
CID 162987776
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
(1R,4S,6R,10S,12S,15R,17S,21R)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
CID 9978039
Ethyl 3-cyclohexyl-2-methyloxirane-2-carboxylate
CID 3761223
[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 15726361
[(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 134931396
(1R,4R,6S,10R,12R,15S,17R,21R)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
CID 139063245
(1R,4R,6S,10R,12R,15R,17S,21R)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
CID 139063246
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
Ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3115867
Ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3115868

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate (CID 142626801) is ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate is CCCCC(CC1(C(=O)OCC)CO1)C1CCCCO1.
What is the InChIKey of ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate?
The InChIKey is DVGBPOBTQFRDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-8-13(14-9-6-7-10-19-14)11-16(12-20-16)15(17)18-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate?
ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate is sourced from PubChem (CID 142626801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).