bis(6-bromohexyl nonyl carbonate);carbonic acid

C33H64Br2O9 — CID 175460185

IUPACbis(6-bromohexyl nonyl carbonate);carbonic acid
SMILESCCCCCCCCCOC(=O)OCCCCCCBr.CCCCCCCCCOC(=O)OCCCCCCBr.O=C(O)O
InChIInChI=1S/2C16H31BrO3.CH2O3/c2*1-2-3-4-5-6-8-11-14-19-16(18)20-15-12-9-7-10-13-17;2-1(3)4/h2*2-15H2,1H3;(H2,2,3,4)
InChIKeyIAHSKUJSUDPMLN-UHFFFAOYSA-N
MW764.67 g/mol
LogP11.91
Rot. Bonds28

About bis(6-bromohexyl nonyl carbonate);carbonic acid

bis(6-bromohexyl nonyl carbonate);carbonic acid (PubChem CID 175460185) has the molecular formula C33H64Br2O9 and a molecular weight of 764.67 g/mol. Its IUPAC name is bis(6-bromohexyl nonyl carbonate);carbonic acid.

Molecular Properties

Compound Namebis(6-bromohexyl nonyl carbonate);carbonic acid
PubChem CID175460185
Molecular FormulaC33H64Br2O9
Molecular Weight764.67 g/mol
Exact Mass762.29
IUPAC Namebis(6-bromohexyl nonyl carbonate);carbonic acid
SMILESCCCCCCCCCOC(=O)OCCCCCCBr.CCCCCCCCCOC(=O)OCCCCCCBr.O=C(O)O
InChIInChI=1S/2C16H31BrO3.CH2O3/c2*1-2-3-4-5-6-8-11-14-19-16(18)20-15-12-9-7-10-13-17;2-1(3)4/h2*2-15H2,1H3;(H2,2,3,4)
InChIKeyIAHSKUJSUDPMLN-UHFFFAOYSA-N
XLogP11.91
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.67
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-bromohexyl undecyl carbonate
CID 163210907
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
4-bromobutyl 2-hexyldecyl carbonate
CID 171061828
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
nonyl 7-bromoheptanoate
CID 167312747
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
7-bromoheptyl dodecanoate
CID 167312758

Frequently Asked Questions

What is the IUPAC name of bis(6-bromohexyl nonyl carbonate);carbonic acid?
The IUPAC name of bis(6-bromohexyl nonyl carbonate);carbonic acid (CID 175460185) is bis(6-bromohexyl nonyl carbonate);carbonic acid.
What is the SMILES notation for bis(6-bromohexyl nonyl carbonate);carbonic acid?
The canonical SMILES for bis(6-bromohexyl nonyl carbonate);carbonic acid is CCCCCCCCCOC(=O)OCCCCCCBr.CCCCCCCCCOC(=O)OCCCCCCBr.O=C(O)O.
What is the InChIKey of bis(6-bromohexyl nonyl carbonate);carbonic acid?
The InChIKey is IAHSKUJSUDPMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H31BrO3.CH2O3/c2*1-2-3-4-5-6-8-11-14-19-16(18)20-15-12-9-7-10-13-17;2-1(3)4/h2*2-15H2,1H3;(H2,2,3,4).
What are the key properties of bis(6-bromohexyl nonyl carbonate);carbonic acid?
bis(6-bromohexyl nonyl carbonate);carbonic acid has a molecular weight of 764.67 g/mol, XLogP of 11.91, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-bromohexyl nonyl carbonate);carbonic acid is sourced from PubChem (CID 175460185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).