6-bromohexyl undecyl carbonate

C18H35BrO3 — CID 163210907

IUPAC6-bromohexyl undecyl carbonate
SMILESCCCCCCCCCCCOC(=O)OCCCCCCBr
InChIInChI=1S/C18H35BrO3/c1-2-3-4-5-6-7-8-10-13-16-21-18(20)22-17-14-11-9-12-15-19/h2-17H2,1H3
InChIKeyAXJRDFYTLZOHTA-UHFFFAOYSA-N
MW379.38 g/mol
LogP6.63
Rot. Bonds16

About 6-bromohexyl undecyl carbonate

6-bromohexyl undecyl carbonate (PubChem CID 163210907) has the molecular formula C18H35BrO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 6-bromohexyl undecyl carbonate.

Molecular Properties

Compound Name6-bromohexyl undecyl carbonate
PubChem CID163210907
Molecular FormulaC18H35BrO3
Molecular Weight379.38 g/mol
Exact Mass378.18
IUPAC Name6-bromohexyl undecyl carbonate
SMILESCCCCCCCCCCCOC(=O)OCCCCCCBr
InChIInChI=1S/C18H35BrO3/c1-2-3-4-5-6-7-8-10-13-16-21-18(20)22-17-14-11-9-12-15-19/h2-17H2,1H3
InChIKeyAXJRDFYTLZOHTA-UHFFFAOYSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(6-bromohexyl nonyl carbonate);carbonic acid
CID 175460185
dioctyl carbonate
CID 174882674
heptyl octyl carbonate
CID 21498015
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 6-bromohexyl undecyl carbonate?
The IUPAC name of 6-bromohexyl undecyl carbonate (CID 163210907) is 6-bromohexyl undecyl carbonate.
What is the SMILES notation for 6-bromohexyl undecyl carbonate?
The canonical SMILES for 6-bromohexyl undecyl carbonate is CCCCCCCCCCCOC(=O)OCCCCCCBr.
What is the InChIKey of 6-bromohexyl undecyl carbonate?
The InChIKey is AXJRDFYTLZOHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35BrO3/c1-2-3-4-5-6-7-8-10-13-16-21-18(20)22-17-14-11-9-12-15-19/h2-17H2,1H3.
What are the key properties of 6-bromohexyl undecyl carbonate?
6-bromohexyl undecyl carbonate has a molecular weight of 379.38 g/mol, XLogP of 6.63, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl undecyl carbonate is sourced from PubChem (CID 163210907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).