2-bromo-2-methyltetradec-13-enoic acid

C15H27BrO2 — CID 87350164

IUPAC2-bromo-2-methyltetradec-13-enoic acid
SMILESC=CCCCCCCCCCCC(C)(Br)C(=O)O
InChIInChI=1S/C15H27BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-15(2,16)14(17)18/h3H,1,4-13H2,2H3,(H,17,18)
InChIKeyRNWKDMQCRLQSRF-UHFFFAOYSA-N
MW319.28 g/mol
LogP5.31
Rot. Bonds12

About 2-bromo-2-methyltetradec-13-enoic acid

2-bromo-2-methyltetradec-13-enoic acid (PubChem CID 87350164) has the molecular formula C15H27BrO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-bromo-2-methyltetradec-13-enoic acid.

Molecular Properties

Compound Name2-bromo-2-methyltetradec-13-enoic acid
PubChem CID87350164
Molecular FormulaC15H27BrO2
Molecular Weight319.28 g/mol
Exact Mass318.12
IUPAC Name2-bromo-2-methyltetradec-13-enoic acid
SMILESC=CCCCCCCCCCCC(C)(Br)C(=O)O
InChIInChI=1S/C15H27BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-15(2,16)14(17)18/h3H,1,4-13H2,2H3,(H,17,18)
InChIKeyRNWKDMQCRLQSRF-UHFFFAOYSA-N
XLogP5.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.28
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-bromo-2-methylhept-6-enoic acid
CID 14195750
2-amino-2-methyldec-9-enoic acid
CID 76833646
(2R)-2-methyl-2-(methylamino)dec-9-enoic acid
CID 131871099
2-methyl-2-propyldec-9-enoic acid
CID 151821272
undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
(2S)-2-methyl-2-(methylamino)oct-7-enoic acid
CID 163656905
2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
2-amino-2-ethenylnon-8-enoic acid
CID 156562405
2-ethyl-2-fluoronon-8-enoic acid
CID 166852620
(2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane
CID 167617525
methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate
CID 174552627
hex-5-enyl 2-bromo-2-methylbutanoate
CID 141237616

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyltetradec-13-enoic acid?
The IUPAC name of 2-bromo-2-methyltetradec-13-enoic acid (CID 87350164) is 2-bromo-2-methyltetradec-13-enoic acid.
What is the SMILES notation for 2-bromo-2-methyltetradec-13-enoic acid?
The canonical SMILES for 2-bromo-2-methyltetradec-13-enoic acid is C=CCCCCCCCCCCC(C)(Br)C(=O)O.
What is the InChIKey of 2-bromo-2-methyltetradec-13-enoic acid?
The InChIKey is RNWKDMQCRLQSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-15(2,16)14(17)18/h3H,1,4-13H2,2H3,(H,17,18).
What are the key properties of 2-bromo-2-methyltetradec-13-enoic acid?
2-bromo-2-methyltetradec-13-enoic acid has a molecular weight of 319.28 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyltetradec-13-enoic acid is sourced from PubChem (CID 87350164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).