tetratriacontyl carbonobromidate

C35H69BrO2 — CID 174733362

IUPACtetratriacontyl carbonobromidate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)Br
InChIInChI=1S/C35H69BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35(36)37/h2-34H2,1H3
InChIKeyMESWFMBWDZUPMD-UHFFFAOYSA-N
MW601.84 g/mol
LogP14.02
Rot. Bonds33

About tetratriacontyl carbonobromidate

tetratriacontyl carbonobromidate (PubChem CID 174733362) has the molecular formula C35H69BrO2 and a molecular weight of 601.84 g/mol. Its IUPAC name is tetratriacontyl carbonobromidate.

Molecular Properties

Compound Nametetratriacontyl carbonobromidate
PubChem CID174733362
Molecular FormulaC35H69BrO2
Molecular Weight601.84 g/mol
Exact Mass600.45
IUPAC Nametetratriacontyl carbonobromidate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)Br
InChIInChI=1S/C35H69BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35(36)37/h2-34H2,1H3
InChIKeyMESWFMBWDZUPMD-UHFFFAOYSA-N
XLogP14.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octacosyl carbamate
CID 160925840
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
ditridecyl oxalate
CID 18377796
ethane;pentyl carbamate
CID 142339635
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
azane;dioctyl carbonate
CID 174626203
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529

Frequently Asked Questions

What is the IUPAC name of tetratriacontyl carbonobromidate?
The IUPAC name of tetratriacontyl carbonobromidate (CID 174733362) is tetratriacontyl carbonobromidate.
What is the SMILES notation for tetratriacontyl carbonobromidate?
The canonical SMILES for tetratriacontyl carbonobromidate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)Br.
What is the InChIKey of tetratriacontyl carbonobromidate?
The InChIKey is MESWFMBWDZUPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35(36)37/h2-34H2,1H3.
What are the key properties of tetratriacontyl carbonobromidate?
tetratriacontyl carbonobromidate has a molecular weight of 601.84 g/mol, XLogP of 14.02, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetratriacontyl carbonobromidate is sourced from PubChem (CID 174733362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).