[1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate

C11H16Br2O4 — CID 66996923

IUPAC[1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)CC1(CBr)CBr
InChIInChI=1S/C11H16Br2O4/c1-8(14)16-6-11(7-17-9(2)15)3-10(11,4-12)5-13/h3-7H2,1-2H3
InChIKeyPQZXMFJFWALNBU-UHFFFAOYSA-N
MW372.05 g/mol
LogP2.28
Rot. Bonds6

About [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate

[1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate (PubChem CID 66996923) has the molecular formula C11H16Br2O4 and a molecular weight of 372.05 g/mol. Its IUPAC name is [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate.

Molecular Properties

Compound Name[1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate
PubChem CID66996923
Molecular FormulaC11H16Br2O4
Molecular Weight372.05 g/mol
Exact Mass369.94
IUPAC Name[1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)CC1(CBr)CBr
InChIInChI=1S/C11H16Br2O4/c1-8(14)16-6-11(7-17-9(2)15)3-10(11,4-12)5-13/h3-7H2,1-2H3
InChIKeyPQZXMFJFWALNBU-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.05
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate 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

(1-aminocyclopropyl)methyl acetate
CID 150213578
[(1R,2R)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 126689438
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate
CID 102323092
[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate
CID 167886348
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
[1-(sulfanylmethyl)cyclopropyl]methyl acetate
CID 150919960
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
(4-acetyloxyoxan-4-yl)methyl acetate
CID 909733
CID 59906669
CID 59906669
(1-prop-1-en-2-ylcyclobutyl)methyl acetate
CID 154240293
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100

Frequently Asked Questions

What is the IUPAC name of [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate?
The IUPAC name of [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate (CID 66996923) is [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate.
What is the SMILES notation for [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate?
The canonical SMILES for [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate is CC(=O)OCC1(COC(C)=O)CC1(CBr)CBr.
What is the InChIKey of [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate?
The InChIKey is PQZXMFJFWALNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2O4/c1-8(14)16-6-11(7-17-9(2)15)3-10(11,4-12)5-13/h3-7H2,1-2H3.
What are the key properties of [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate?
[1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate has a molecular weight of 372.05 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate is sourced from PubChem (CID 66996923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).