ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate

C19H34Br2O3 — CID 22753985

IUPACethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate
SMILESCCCCCCCCCC(Br)C(Br)CCCC1(C(=O)OCC)CO1
InChIInChI=1S/C19H34Br2O3/c1-3-5-6-7-8-9-10-12-16(20)17(21)13-11-14-19(15-24-19)18(22)23-4-2/h16-17H,3-15H2,1-2H3
InChIKeyMZDJOZLYUOIHHA-UHFFFAOYSA-N
MW470.29 g/mol
LogP6.16
Rot. Bonds15

About ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate

ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate (PubChem CID 22753985) has the molecular formula C19H34Br2O3 and a molecular weight of 470.29 g/mol. Its IUPAC name is ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate
PubChem CID22753985
Molecular FormulaC19H34Br2O3
Molecular Weight470.29 g/mol
Exact Mass468.09
IUPAC Nameethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate
SMILESCCCCCCCCCC(Br)C(Br)CCCC1(C(=O)OCC)CO1
InChIInChI=1S/C19H34Br2O3/c1-3-5-6-7-8-9-10-12-16(20)17(21)13-11-14-19(15-24-19)18(22)23-4-2/h16-17H,3-15H2,1-2H3
InChIKeyMZDJOZLYUOIHHA-UHFFFAOYSA-N
XLogP6.16
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopentane;ethyl 2-propyloxirane-2-carboxylate
CID 88748989
ethyl 2-(6-cyclopropylhexyl)oxirane-2-carboxylate
CID 54536082
9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid
CID 58112221
methyl 2-butyloxirane-2-carboxylate
CID 18471262
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate
CID 57195527
ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate
CID 88795993
ethyl 2-(2,2-dichloroethyl)oxirane-2-carboxylate
CID 10987602
2-hexyloxirane-2-carboxylate
CID 18406129
ethyl 6-oxo-2-undecyloxane-2-carboxylate
CID 11484210
butyl 2-(3-cyclopentyloxypropyl)oxirane-2-carboxylate
CID 54421936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate (CID 22753985) is ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate is CCCCCCCCCC(Br)C(Br)CCCC1(C(=O)OCC)CO1.
What is the InChIKey of ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate?
The InChIKey is MZDJOZLYUOIHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34Br2O3/c1-3-5-6-7-8-9-10-12-16(20)17(21)13-11-14-19(15-24-19)18(22)23-4-2/h16-17H,3-15H2,1-2H3.
What are the key properties of ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate?
ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate has a molecular weight of 470.29 g/mol, XLogP of 6.16, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate is sourced from PubChem (CID 22753985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).