2-bromooctadec-17-ynoic acid

C18H31BrO2 — CID 102493434

IUPAC2-bromooctadec-17-ynoic acid
SMILESC#CCCCCCCCCCCCCCCC(Br)C(=O)O
InChIInChI=1S/C18H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h1,17H,3-16H2,(H,20,21)
InChIKeyJIVFVUDHJOJMGF-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.93
Rot. Bonds15

About 2-bromooctadec-17-ynoic acid

2-bromooctadec-17-ynoic acid (PubChem CID 102493434) has the molecular formula C18H31BrO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-bromooctadec-17-ynoic acid.

Molecular Properties

Compound Name2-bromooctadec-17-ynoic acid
PubChem CID102493434
Molecular FormulaC18H31BrO2
Molecular Weight359.35 g/mol
Exact Mass358.15
IUPAC Name2-bromooctadec-17-ynoic acid
SMILESC#CCCCCCCCCCCCCCCC(Br)C(=O)O
InChIInChI=1S/C18H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h1,17H,3-16H2,(H,20,21)
InChIKeyJIVFVUDHJOJMGF-UHFFFAOYSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.93
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-bromoundecanoic acid
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2-bromohexadecanoic acid;silver
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3-hydroxydec-9-ynoic acid
CID 87721697
heptadec-16-ynoic acid
CID 5312626
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CID 13119526
heptatriaconta-1,36-diyne
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2-dec-9-yn-2-yloxyacetic acid
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dodec-11-yn-2-ol
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Frequently Asked Questions

What is the IUPAC name of 2-bromooctadec-17-ynoic acid?
The IUPAC name of 2-bromooctadec-17-ynoic acid (CID 102493434) is 2-bromooctadec-17-ynoic acid.
What is the SMILES notation for 2-bromooctadec-17-ynoic acid?
The canonical SMILES for 2-bromooctadec-17-ynoic acid is C#CCCCCCCCCCCCCCCC(Br)C(=O)O.
What is the InChIKey of 2-bromooctadec-17-ynoic acid?
The InChIKey is JIVFVUDHJOJMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h1,17H,3-16H2,(H,20,21).
What are the key properties of 2-bromooctadec-17-ynoic acid?
2-bromooctadec-17-ynoic acid has a molecular weight of 359.35 g/mol, XLogP of 5.93, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromooctadec-17-ynoic acid is sourced from PubChem (CID 102493434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).