1-bromoethyl pentan-3-yl carbonate

C8H15BrO3 — CID 54044128

IUPAC1-bromoethyl pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)OC(C)Br
InChIInChI=1S/C8H15BrO3/c1-4-7(5-2)12-8(10)11-6(3)9/h6-7H,4-5H2,1-3H3
InChIKeyLOIYPGAOJIJLIG-UHFFFAOYSA-N
MW239.11 g/mol
LogP3.07
Rot. Bonds4

About 1-bromoethyl pentan-3-yl carbonate

1-bromoethyl pentan-3-yl carbonate (PubChem CID 54044128) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-bromoethyl pentan-3-yl carbonate.

Molecular Properties

Compound Name1-bromoethyl pentan-3-yl carbonate
PubChem CID54044128
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Name1-bromoethyl pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)OC(C)Br
InChIInChI=1S/C8H15BrO3/c1-4-7(5-2)12-8(10)11-6(3)9/h6-7H,4-5H2,1-3H3
InChIKeyLOIYPGAOJIJLIG-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-methylpentan-2-yl pentan-3-yl carbonate
CID 139479446
diheptan-3-yl carbonate
CID 87131933
bis(1,1,1-trifluoropentan-3-yl) carbonate
CID 87132428
tert-butyl pentan-3-yl carbonate
CID 88907075
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
1-chloroethyl hexan-3-yl carbonate
CID 144755490
butyl pentan-3-yl carbonate
CID 155213116
1-bromoethyl butanoate
CID 21202083
pentan-3-yl (3S)-3-hydroxypentanoate
CID 11116800
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
dipentan-3-yl hexa-2,4-dienedioate
CID 123772467
pentan-3-yloxymethyl propan-2-yl carbonate
CID 89141057

Frequently Asked Questions

What is the IUPAC name of 1-bromoethyl pentan-3-yl carbonate?
The IUPAC name of 1-bromoethyl pentan-3-yl carbonate (CID 54044128) is 1-bromoethyl pentan-3-yl carbonate.
What is the SMILES notation for 1-bromoethyl pentan-3-yl carbonate?
The canonical SMILES for 1-bromoethyl pentan-3-yl carbonate is CCC(CC)OC(=O)OC(C)Br.
What is the InChIKey of 1-bromoethyl pentan-3-yl carbonate?
The InChIKey is LOIYPGAOJIJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO3/c1-4-7(5-2)12-8(10)11-6(3)9/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-bromoethyl pentan-3-yl carbonate?
1-bromoethyl pentan-3-yl carbonate has a molecular weight of 239.11 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethyl pentan-3-yl carbonate is sourced from PubChem (CID 54044128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).