ethane;undecyl 6-bromo-2,2-dimethylhexanoate

C23H49BrO2 — CID 170975848

IUPACethane;undecyl 6-bromo-2,2-dimethylhexanoate
SMILESCC.CC.CCCCCCCCCCCOC(=O)C(C)(C)CCCCBr
InChIInChI=1S/C19H37BrO2.2C2H6/c1-4-5-6-7-8-9-10-11-14-17-22-18(21)19(2,3)15-12-13-16-20;2*1-2/h4-17H2,1-3H3;2*1-2H3
InChIKeyARBSUWRXNXTINN-UHFFFAOYSA-N
MW437.55 g/mol
LogP8.70
Rot. Bonds15

About ethane;undecyl 6-bromo-2,2-dimethylhexanoate

ethane;undecyl 6-bromo-2,2-dimethylhexanoate (PubChem CID 170975848) has the molecular formula C23H49BrO2 and a molecular weight of 437.55 g/mol. Its IUPAC name is ethane;undecyl 6-bromo-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethane;undecyl 6-bromo-2,2-dimethylhexanoate
PubChem CID170975848
Molecular FormulaC23H49BrO2
Molecular Weight437.55 g/mol
Exact Mass436.29
IUPAC Nameethane;undecyl 6-bromo-2,2-dimethylhexanoate
SMILESCC.CC.CCCCCCCCCCCOC(=O)C(C)(C)CCCCBr
InChIInChI=1S/C19H37BrO2.2C2H6/c1-4-5-6-7-8-9-10-11-14-17-22-18(21)19(2,3)15-12-13-16-20;2*1-2/h4-17H2,1-3H3;2*1-2H3
InChIKeyARBSUWRXNXTINN-UHFFFAOYSA-N
XLogP8.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
heptyl 2,2-dimethylpentanoate
CID 138486216
propyl 2,2-dimethylhexadecanoate
CID 57107993
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
CID 145082384
tridecyl 2,2-dimethylbutanoate
CID 59651442
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
heptadecyl 2,2-dimethylpropanoate
CID 568514
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411

Frequently Asked Questions

What is the IUPAC name of ethane;undecyl 6-bromo-2,2-dimethylhexanoate?
The IUPAC name of ethane;undecyl 6-bromo-2,2-dimethylhexanoate (CID 170975848) is ethane;undecyl 6-bromo-2,2-dimethylhexanoate.
What is the SMILES notation for ethane;undecyl 6-bromo-2,2-dimethylhexanoate?
The canonical SMILES for ethane;undecyl 6-bromo-2,2-dimethylhexanoate is CC.CC.CCCCCCCCCCCOC(=O)C(C)(C)CCCCBr.
What is the InChIKey of ethane;undecyl 6-bromo-2,2-dimethylhexanoate?
The InChIKey is ARBSUWRXNXTINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37BrO2.2C2H6/c1-4-5-6-7-8-9-10-11-14-17-22-18(21)19(2,3)15-12-13-16-20;2*1-2/h4-17H2,1-3H3;2*1-2H3.
What are the key properties of ethane;undecyl 6-bromo-2,2-dimethylhexanoate?
ethane;undecyl 6-bromo-2,2-dimethylhexanoate has a molecular weight of 437.55 g/mol, XLogP of 8.70, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;undecyl 6-bromo-2,2-dimethylhexanoate is sourced from PubChem (CID 170975848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).