diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

C42H70Br4O4 — CID 101318094

IUPACdiheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H70Br4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-41(47)35-36(38(44)40(46)39(45)37(35)43)42(48)50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyMJMWEBJHIOFSNA-UHFFFAOYSA-N
MW958.63 g/mol
LogP16.79
Rot. Bonds34

About diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 101318094) has the molecular formula C42H70Br4O4 and a molecular weight of 958.63 g/mol. Its IUPAC name is diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID101318094
Molecular FormulaC42H70Br4O4
Molecular Weight958.63 g/mol
Exact Mass954.20
IUPAC Namediheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H70Br4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-41(47)35-36(38(44)40(46)39(45)37(35)43)42(48)50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyMJMWEBJHIOFSNA-UHFFFAOYSA-N
XLogP16.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.63
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
(Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid
CID 88845335
dodecyl 2,3,4,5-tetrabromobenzoate
CID 54337990
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
octadecyl 4-bromobenzoate
CID 543643
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063

Frequently Asked Questions

What is the IUPAC name of diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 101318094) is diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is MJMWEBJHIOFSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70Br4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-41(47)35-36(38(44)40(46)39(45)37(35)43)42(48)50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 958.63 g/mol, XLogP of 16.79, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 101318094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).