5-bromopentyl dodecan-4-yl carbonate

C18H35BrO3 — CID 164551944

IUPAC5-bromopentyl dodecan-4-yl carbonate
SMILESCCCCCCCCC(CCC)OC(=O)OCCCCCBr
InChIInChI=1S/C18H35BrO3/c1-3-5-6-7-8-10-14-17(13-4-2)22-18(20)21-16-12-9-11-15-19/h17H,3-16H2,1-2H3
InChIKeyYREXYDMWNPWXAM-UHFFFAOYSA-N
MW379.38 g/mol
LogP6.62
Rot. Bonds15

About 5-bromopentyl dodecan-4-yl carbonate

5-bromopentyl dodecan-4-yl carbonate (PubChem CID 164551944) has the molecular formula C18H35BrO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 5-bromopentyl dodecan-4-yl carbonate.

Molecular Properties

Compound Name5-bromopentyl dodecan-4-yl carbonate
PubChem CID164551944
Molecular FormulaC18H35BrO3
Molecular Weight379.38 g/mol
Exact Mass378.18
IUPAC Name5-bromopentyl dodecan-4-yl carbonate
SMILESCCCCCCCCC(CCC)OC(=O)OCCCCCBr
InChIInChI=1S/C18H35BrO3/c1-3-5-6-7-8-10-14-17(13-4-2)22-18(20)21-16-12-9-11-15-19/h17H,3-16H2,1-2H3
InChIKeyYREXYDMWNPWXAM-UHFFFAOYSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 56.62
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

6-bromohexyl undecyl carbonate
CID 163210907
tridecan-4-yl 6-bromohexanoate
CID 534934
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
4-bromobutyl 2-hexyldecyl carbonate
CID 171061828
bis(6-bromohexyl nonyl carbonate);carbonic acid
CID 175460185
pentacosan-13-yl 8-bromooctanoate
CID 166534188
5-bromopentyl 2-octyldecanoate
CID 172946114
nonadecan-10-yl 8-bromooctanoate
CID 176548771
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936

Frequently Asked Questions

What is the IUPAC name of 5-bromopentyl dodecan-4-yl carbonate?
The IUPAC name of 5-bromopentyl dodecan-4-yl carbonate (CID 164551944) is 5-bromopentyl dodecan-4-yl carbonate.
What is the SMILES notation for 5-bromopentyl dodecan-4-yl carbonate?
The canonical SMILES for 5-bromopentyl dodecan-4-yl carbonate is CCCCCCCCC(CCC)OC(=O)OCCCCCBr.
What is the InChIKey of 5-bromopentyl dodecan-4-yl carbonate?
The InChIKey is YREXYDMWNPWXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35BrO3/c1-3-5-6-7-8-10-14-17(13-4-2)22-18(20)21-16-12-9-11-15-19/h17H,3-16H2,1-2H3.
What are the key properties of 5-bromopentyl dodecan-4-yl carbonate?
5-bromopentyl dodecan-4-yl carbonate has a molecular weight of 379.38 g/mol, XLogP of 6.62, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentyl dodecan-4-yl carbonate is sourced from PubChem (CID 164551944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).