2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid

C18H33BrO4 — CID 54117106

IUPAC2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OCCCCCCCCCCCBr
InChIInChI=1S/C18H33BrO4/c1-3-18(4-2,16(20)21)17(22)23-15-13-11-9-7-5-6-8-10-12-14-19/h3-15H2,1-2H3,(H,20,21)
InChIKeyNLBYUGXLUCRXJG-UHFFFAOYSA-N
MW393.36 g/mol
LogP5.33
Rot. Bonds15

About 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid

2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid (PubChem CID 54117106) has the molecular formula C18H33BrO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid
PubChem CID54117106
Molecular FormulaC18H33BrO4
Molecular Weight393.36 g/mol
Exact Mass392.16
IUPAC Name2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OCCCCCCCCCCCBr
InChIInChI=1S/C18H33BrO4/c1-3-18(4-2,16(20)21)17(22)23-15-13-11-9-7-5-6-8-10-12-14-19/h3-15H2,1-2H3,(H,20,21)
InChIKeyNLBYUGXLUCRXJG-UHFFFAOYSA-N
XLogP5.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097
2-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
dioctyl 2,2-diethylpropanedioate
CID 22468237
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
bis(6-bromohexyl nonyl carbonate);carbonic acid
CID 175460185
6-bromohexyl undecyl carbonate
CID 163210907
2-(4-acetyloxybutyl)-2-ethylpropanedioic acid
CID 122217540
17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
CID 71425988

Frequently Asked Questions

What is the IUPAC name of 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid?
The IUPAC name of 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid (CID 54117106) is 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid?
The canonical SMILES for 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)OCCCCCCCCCCCBr.
What is the InChIKey of 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid?
The InChIKey is NLBYUGXLUCRXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BrO4/c1-3-18(4-2,16(20)21)17(22)23-15-13-11-9-7-5-6-8-10-12-14-19/h3-15H2,1-2H3,(H,20,21).
What are the key properties of 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid?
2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid has a molecular weight of 393.36 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid is sourced from PubChem (CID 54117106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).