2-[4-(tribromomethyl)dodecoxymethyl]oxirane

C16H29Br3O2 — CID 150705909

IUPAC2-[4-(tribromomethyl)dodecoxymethyl]oxirane
SMILESCCCCCCCCC(CCCOCC1CO1)C(Br)(Br)Br
InChIInChI=1S/C16H29Br3O2/c1-2-3-4-5-6-7-9-14(16(17,18)19)10-8-11-20-12-15-13-21-15/h14-15H,2-13H2,1H3
InChIKeyJMVVRKPQZYEPAK-UHFFFAOYSA-N
MW493.12 g/mol
LogP6.39
Rot. Bonds13

About 2-[4-(tribromomethyl)dodecoxymethyl]oxirane

2-[4-(tribromomethyl)dodecoxymethyl]oxirane (PubChem CID 150705909) has the molecular formula C16H29Br3O2 and a molecular weight of 493.12 g/mol. Its IUPAC name is 2-[4-(tribromomethyl)dodecoxymethyl]oxirane.

Molecular Properties

Compound Name2-[4-(tribromomethyl)dodecoxymethyl]oxirane
PubChem CID150705909
Molecular FormulaC16H29Br3O2
Molecular Weight493.12 g/mol
Exact Mass489.97
IUPAC Name2-[4-(tribromomethyl)dodecoxymethyl]oxirane
SMILESCCCCCCCCC(CCCOCC1CO1)C(Br)(Br)Br
InChIInChI=1S/C16H29Br3O2/c1-2-3-4-5-6-7-9-14(16(17,18)19)10-8-11-20-12-15-13-21-15/h14-15H,2-13H2,1H3
InChIKeyJMVVRKPQZYEPAK-UHFFFAOYSA-N
XLogP6.39
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.12
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2-[4-(tribromomethyl)dodecoxymethyl]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-[4-(trimethoxymethyl)dodecoxymethyl]oxirane
CID 151055599
2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
CID 150630689
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
CID 152572245
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane
CID 151612559
2-(pentoxymethyl)oxirane
CID 160890113
2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane
CID 150000621
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 71327488

Frequently Asked Questions

What is the IUPAC name of 2-[4-(tribromomethyl)dodecoxymethyl]oxirane?
The IUPAC name of 2-[4-(tribromomethyl)dodecoxymethyl]oxirane (CID 150705909) is 2-[4-(tribromomethyl)dodecoxymethyl]oxirane.
What is the SMILES notation for 2-[4-(tribromomethyl)dodecoxymethyl]oxirane?
The canonical SMILES for 2-[4-(tribromomethyl)dodecoxymethyl]oxirane is CCCCCCCCC(CCCOCC1CO1)C(Br)(Br)Br.
What is the InChIKey of 2-[4-(tribromomethyl)dodecoxymethyl]oxirane?
The InChIKey is JMVVRKPQZYEPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Br3O2/c1-2-3-4-5-6-7-9-14(16(17,18)19)10-8-11-20-12-15-13-21-15/h14-15H,2-13H2,1H3.
What are the key properties of 2-[4-(tribromomethyl)dodecoxymethyl]oxirane?
2-[4-(tribromomethyl)dodecoxymethyl]oxirane has a molecular weight of 493.12 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tribromomethyl)dodecoxymethyl]oxirane is sourced from PubChem (CID 150705909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).