4-bromobutyl 2-hexyldecyl carbonate

C21H41BrO3 — CID 171061828

IUPAC4-bromobutyl 2-hexyldecyl carbonate
SMILESCCCCCCCCC(CCCCCC)COC(=O)OCCCCBr
InChIInChI=1S/C21H41BrO3/c1-3-5-7-9-10-12-16-20(15-11-8-6-4-2)19-25-21(23)24-18-14-13-17-22/h20H,3-19H2,1-2H3
InChIKeyHXDKGWNVSQPCJR-UHFFFAOYSA-N
MW421.46 g/mol
LogP7.65
Rot. Bonds18

About 4-bromobutyl 2-hexyldecyl carbonate

4-bromobutyl 2-hexyldecyl carbonate (PubChem CID 171061828) has the molecular formula C21H41BrO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-bromobutyl 2-hexyldecyl carbonate.

Molecular Properties

Compound Name4-bromobutyl 2-hexyldecyl carbonate
PubChem CID171061828
Molecular FormulaC21H41BrO3
Molecular Weight421.46 g/mol
Exact Mass420.22
IUPAC Name4-bromobutyl 2-hexyldecyl carbonate
SMILESCCCCCCCCC(CCCCCC)COC(=O)OCCCCBr
InChIInChI=1S/C21H41BrO3/c1-3-5-7-9-10-12-16-20(15-11-8-6-4-2)19-25-21(23)24-18-14-13-17-22/h20H,3-19H2,1-2H3
InChIKeyHXDKGWNVSQPCJR-UHFFFAOYSA-N
XLogP7.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 57.65
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
2-ethylhexyl pentadecyl carbonate
CID 91693131
bis(6-bromohexyl nonyl carbonate);carbonic acid
CID 175460185
2-butyloctyl 8-bromooctanoate
CID 129071902
6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate
CID 167299126
5-bromopentyl dodecan-4-yl carbonate
CID 164551944
5-bromopentyl 2-octyldecanoate
CID 172946114
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 164551963
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 2-hexyldecyl carbonate?
The IUPAC name of 4-bromobutyl 2-hexyldecyl carbonate (CID 171061828) is 4-bromobutyl 2-hexyldecyl carbonate.
What is the SMILES notation for 4-bromobutyl 2-hexyldecyl carbonate?
The canonical SMILES for 4-bromobutyl 2-hexyldecyl carbonate is CCCCCCCCC(CCCCCC)COC(=O)OCCCCBr.
What is the InChIKey of 4-bromobutyl 2-hexyldecyl carbonate?
The InChIKey is HXDKGWNVSQPCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41BrO3/c1-3-5-7-9-10-12-16-20(15-11-8-6-4-2)19-25-21(23)24-18-14-13-17-22/h20H,3-19H2,1-2H3.
What are the key properties of 4-bromobutyl 2-hexyldecyl carbonate?
4-bromobutyl 2-hexyldecyl carbonate has a molecular weight of 421.46 g/mol, XLogP of 7.65, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 2-hexyldecyl carbonate is sourced from PubChem (CID 171061828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).