2-[5-(1,1-diethoxyethyl)tridecyl]oxirane

C21H42O3 — CID 151153134

IUPAC2-[5-(1,1-diethoxyethyl)tridecyl]oxirane
SMILESCCCCCCCCC(CCCCC1CO1)C(C)(OCC)OCC
InChIInChI=1S/C21H42O3/c1-5-8-9-10-11-12-15-19(16-13-14-17-20-18-22-20)21(4,23-6-2)24-7-3/h19-20H,5-18H2,1-4H3
InChIKeyMYQOXHRWZIJWER-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.10
Rot. Bonds17

About 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane

2-[5-(1,1-diethoxyethyl)tridecyl]oxirane (PubChem CID 151153134) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane.

Molecular Properties

Compound Name2-[5-(1,1-diethoxyethyl)tridecyl]oxirane
PubChem CID151153134
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name2-[5-(1,1-diethoxyethyl)tridecyl]oxirane
SMILESCCCCCCCCC(CCCCC1CO1)C(C)(OCC)OCC
InChIInChI=1S/C21H42O3/c1-5-8-9-10-11-12-15-19(16-13-14-17-20-18-22-20)21(4,23-6-2)24-7-3/h19-20H,5-18H2,1-4H3
InChIKeyMYQOXHRWZIJWER-UHFFFAOYSA-N
XLogP6.10
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane 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

2-[5-(triethoxymethyl)tridecyl]oxirane
CID 152723885
2-[(5R)-5-(triethoxymethyl)tridecyl]oxirane
CID 152723886
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
CID 152572245
2-hexadecyloxirane;tetradecane
CID 174899291
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane
CID 151612559
(2R)-2-pentyloxirane
CID 11147691

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane?
The IUPAC name of 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane (CID 151153134) is 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane.
What is the SMILES notation for 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane?
The canonical SMILES for 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane is CCCCCCCCC(CCCCC1CO1)C(C)(OCC)OCC.
What is the InChIKey of 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane?
The InChIKey is MYQOXHRWZIJWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-5-8-9-10-11-12-15-19(16-13-14-17-20-18-22-20)21(4,23-6-2)24-7-3/h19-20H,5-18H2,1-4H3.
What are the key properties of 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane?
2-[5-(1,1-diethoxyethyl)tridecyl]oxirane has a molecular weight of 342.56 g/mol, XLogP of 6.10, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-diethoxyethyl)tridecyl]oxirane is sourced from PubChem (CID 151153134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).