2-(1-bromoheptoxymethyl)oxirane

C10H19BrO2 — CID 88600331

IUPAC2-(1-bromoheptoxymethyl)oxirane
SMILESCCCCCCC(Br)OCC1CO1
InChIInChI=1S/C10H19BrO2/c1-2-3-4-5-6-10(11)13-8-9-7-12-9/h9-10H,2-8H2,1H3
InChIKeyDFFJXSDICZYNFL-UHFFFAOYSA-N
MW251.16 g/mol
LogP3.09
Rot. Bonds8

About 2-(1-bromoheptoxymethyl)oxirane

2-(1-bromoheptoxymethyl)oxirane (PubChem CID 88600331) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 2-(1-bromoheptoxymethyl)oxirane.

Molecular Properties

Compound Name2-(1-bromoheptoxymethyl)oxirane
PubChem CID88600331
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name2-(1-bromoheptoxymethyl)oxirane
SMILESCCCCCCC(Br)OCC1CO1
InChIInChI=1S/C10H19BrO2/c1-2-3-4-5-6-10(11)13-8-9-7-12-9/h9-10H,2-8H2,1H3
InChIKeyDFFJXSDICZYNFL-UHFFFAOYSA-N
XLogP3.09
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 53.09
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'}

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Related Compounds

2-(icosan-9-yloxymethyl)oxirane
CID 19926010
2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane
CID 176729435
2-(tetradecan-4-yloxymethyl)oxirane
CID 172858851
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
trimethoxy-[3-(oxiran-2-ylmethoxy)undecan-4-yl]silane
CID 175003843
2-[2-(oxiran-2-ylmethoxymethyl)heptoxymethyl]oxirane
CID 87215006
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
2-[7-(oxiran-2-ylmethoxy)octan-2-yloxymethyl]oxirane
CID 101275367
2-[5-(trimethoxymethyl)tridecan-2-yloxymethyl]oxirane
CID 151032004
2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane
CID 152656998
2-[4-(tribromomethyl)dodecoxymethyl]oxirane
CID 150705909
2-[1-(oxiran-2-ylmethoxy)hexan-2-yloxymethyl]oxirane
CID 71413330

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoheptoxymethyl)oxirane?
The IUPAC name of 2-(1-bromoheptoxymethyl)oxirane (CID 88600331) is 2-(1-bromoheptoxymethyl)oxirane.
What is the SMILES notation for 2-(1-bromoheptoxymethyl)oxirane?
The canonical SMILES for 2-(1-bromoheptoxymethyl)oxirane is CCCCCCC(Br)OCC1CO1.
What is the InChIKey of 2-(1-bromoheptoxymethyl)oxirane?
The InChIKey is DFFJXSDICZYNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-2-3-4-5-6-10(11)13-8-9-7-12-9/h9-10H,2-8H2,1H3.
What are the key properties of 2-(1-bromoheptoxymethyl)oxirane?
2-(1-bromoheptoxymethyl)oxirane has a molecular weight of 251.16 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoheptoxymethyl)oxirane is sourced from PubChem (CID 88600331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).