[(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate

C12H17Br3Cl2O2 — CID 162892990

IUPAC[(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
SMILESCC(=O)O[C@H](C/C=C(\C)[C@H](Cl)C(Br)Br)[C@@](C)(Br)CCl
InChIInChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4+/t9-,10+,12+/m1/s1
InChIKeyDTCZNJROCVEBBU-IDMNJFIWSA-N
MW503.88 g/mol
LogP5.37
Rot. Bonds7

About [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate

[(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate (PubChem CID 162892990) has the molecular formula C12H17Br3Cl2O2 and a molecular weight of 503.88 g/mol. Its IUPAC name is [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
PubChem CID162892990
Molecular FormulaC12H17Br3Cl2O2
Molecular Weight503.88 g/mol
Exact Mass499.82
IUPAC Name[(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
SMILESCC(=O)O[C@H](C/C=C(\C)[C@H](Cl)C(Br)Br)[C@@](C)(Br)CCl
InChIInChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4+/t9-,10+,12+/m1/s1
InChIKeyDTCZNJROCVEBBU-IDMNJFIWSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.88
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate with MolForge

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Related Compounds

[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate
CID 18359389
ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate
CID 134941175
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
1,1,2-trichloroethyl 2,2-dibromopropanoate
CID 87184410
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
[(Z,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate
CID 11723542
[(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate
CID 15607263
[(2S)-1-chloro-3-oxopropan-2-yl] acetate
CID 87405340
1-(1,2-dichloroethoxy)ethyl acetate
CID 19766036
1-dichlorosilylethyl acetate
CID 173076621
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate?
The IUPAC name of [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate (CID 162892990) is [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate.
What is the SMILES notation for [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate?
The canonical SMILES for [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate is CC(=O)O[C@H](C/C=C(\C)[C@H](Cl)C(Br)Br)[C@@](C)(Br)CCl.
What is the InChIKey of [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate?
The InChIKey is DTCZNJROCVEBBU-IDMNJFIWSA-N. The full InChI is InChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4+/t9-,10+,12+/m1/s1.
What are the key properties of [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate?
[(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate has a molecular weight of 503.88 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate is sourced from PubChem (CID 162892990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).