[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate

C13H22Br2O4 — CID 54115753

IUPAC[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
SMILESCCCC(=O)OCC(CBr)(CBr)COC(=O)CCC
InChIInChI=1S/C13H22Br2O4/c1-3-5-11(16)18-9-13(7-14,8-15)10-19-12(17)6-4-2/h3-10H2,1-2H3
InChIKeyNKFQYUVZVPJBRB-UHFFFAOYSA-N
MW402.12 g/mol
LogP3.45
Rot. Bonds10

About [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate

[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate (PubChem CID 54115753) has the molecular formula C13H22Br2O4 and a molecular weight of 402.12 g/mol. Its IUPAC name is [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate.

Molecular Properties

Compound Name[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
PubChem CID54115753
Molecular FormulaC13H22Br2O4
Molecular Weight402.12 g/mol
Exact Mass399.99
IUPAC Name[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
SMILESCCCC(=O)OCC(CBr)(CBr)COC(=O)CCC
InChIInChI=1S/C13H22Br2O4/c1-3-5-11(16)18-9-13(7-14,8-15)10-19-12(17)6-4-2/h3-10H2,1-2H3
InChIKeyNKFQYUVZVPJBRB-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.12
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
CID 170775156
[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate
CID 135233988
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate
CID 174658783
[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
CID 171629102
[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
CID 90212421
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
3-butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
CID 130418328

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate?
The IUPAC name of [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate (CID 54115753) is [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate.
What is the SMILES notation for [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate?
The canonical SMILES for [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate is CCCC(=O)OCC(CBr)(CBr)COC(=O)CCC.
What is the InChIKey of [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate?
The InChIKey is NKFQYUVZVPJBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Br2O4/c1-3-5-11(16)18-9-13(7-14,8-15)10-19-12(17)6-4-2/h3-10H2,1-2H3.
What are the key properties of [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate?
[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate has a molecular weight of 402.12 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate is sourced from PubChem (CID 54115753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).