ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate

C17H31BrO2 — CID 137370383

IUPACethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
SMILESCCOC(=O)C(C)(C)CCCCC/C=C/CCCCBr
InChIInChI=1S/C17H31BrO2/c1-4-20-16(19)17(2,3)14-12-10-8-6-5-7-9-11-13-15-18/h5,7H,4,6,8-15H2,1-3H3/b7-5+
InChIKeyHWBKXFYFBRKWDP-FNORWQNLSA-N
MW347.34 g/mol
LogP5.65
Rot. Bonds12

About ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate

ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate (PubChem CID 137370383) has the molecular formula C17H31BrO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate.

Molecular Properties

Compound Nameethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
PubChem CID137370383
Molecular FormulaC17H31BrO2
Molecular Weight347.34 g/mol
Exact Mass346.15
IUPAC Nameethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
SMILESCCOC(=O)C(C)(C)CCCCC/C=C/CCCCBr
InChIInChI=1S/C17H31BrO2/c1-4-20-16(19)17(2,3)14-12-10-8-6-5-7-9-11-13-15-18/h5,7H,4,6,8-15H2,1-3H3/b7-5+
InChIKeyHWBKXFYFBRKWDP-FNORWQNLSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 55.65
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
CID 145082384
17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
CID 71425988
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
ethyl 8-bromooct-2-enoate
CID 71343467
ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141
2,2-dimethylicos-11-enamide
CID 57244584
methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate
CID 158421482

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate?
The IUPAC name of ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate (CID 137370383) is ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate.
What is the SMILES notation for ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate?
The canonical SMILES for ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate is CCOC(=O)C(C)(C)CCCCC/C=C/CCCCBr.
What is the InChIKey of ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate?
The InChIKey is HWBKXFYFBRKWDP-FNORWQNLSA-N. The full InChI is InChI=1S/C17H31BrO2/c1-4-20-16(19)17(2,3)14-12-10-8-6-5-7-9-11-13-15-18/h5,7H,4,6,8-15H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate?
ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate has a molecular weight of 347.34 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate is sourced from PubChem (CID 137370383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).