bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate

C19H32Br6O2 — CID 174438737

IUPACbromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate
SMILESCC(CCBr)CCCCCCCCCCC(Br)C(Br)C(Br)C(Br)C(=O)OBr
InChIInChI=1S/C19H32Br6O2/c1-14(12-13-20)10-8-6-4-2-3-5-7-9-11-15(21)16(22)17(23)18(24)19(26)27-25/h14-18H,2-13H2,1H3
InChIKeyDJRBKXUBPBVYBK-UHFFFAOYSA-N
MW771.89 g/mol
LogP9.22
Rot. Bonds17

About bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate

bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate (PubChem CID 174438737) has the molecular formula C19H32Br6O2 and a molecular weight of 771.89 g/mol. Its IUPAC name is bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate.

Molecular Properties

Compound Namebromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate
PubChem CID174438737
Molecular FormulaC19H32Br6O2
Molecular Weight771.89 g/mol
Exact Mass765.75
IUPAC Namebromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate
SMILESCC(CCBr)CCCCCCCCCCC(Br)C(Br)C(Br)C(Br)C(=O)OBr
InChIInChI=1S/C19H32Br6O2/c1-14(12-13-20)10-8-6-4-2-3-5-7-9-11-15(21)16(22)17(23)18(24)19(26)27-25/h14-18H,2-13H2,1H3
InChIKeyDJRBKXUBPBVYBK-UHFFFAOYSA-N
XLogP9.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.89
LogP ≤ 59.22
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'}

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Related Compounds

[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate
CID 11821965
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(3R)-1-bromo-3-methyltridecane
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10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate
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1,2,3,4,5,12-hexabromododecan-1-ol
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methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
ethyl 4-(5-bromo-3-methylpentyl)piperazine-1-carboxylate
CID 107877613
4-bromo-2-methylbutanamide
CID 57350656
(3R)-5-bromo-3-methylpentan-1-ol
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CID 174726044

Frequently Asked Questions

What is the IUPAC name of bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate?
The IUPAC name of bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate (CID 174438737) is bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate.
What is the SMILES notation for bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate?
The canonical SMILES for bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate is CC(CCBr)CCCCCCCCCCC(Br)C(Br)C(Br)C(Br)C(=O)OBr.
What is the InChIKey of bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate?
The InChIKey is DJRBKXUBPBVYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32Br6O2/c1-14(12-13-20)10-8-6-4-2-3-5-7-9-11-15(21)16(22)17(23)18(24)19(26)27-25/h14-18H,2-13H2,1H3.
What are the key properties of bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate?
bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate has a molecular weight of 771.89 g/mol, XLogP of 9.22, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate is sourced from PubChem (CID 174438737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).