2-(3-bromophenyl)-2-methyloct-7-ynoic acid

C15H17BrO2 — CID 171079303

IUPAC2-(3-bromophenyl)-2-methyloct-7-ynoic acid
SMILESC#CCCCCC(C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H17BrO2/c1-3-4-5-6-10-15(2,14(17)18)12-8-7-9-13(16)11-12/h1,7-9,11H,4-6,10H2,2H3,(H,17,18)
InChIKeyIQVGGNJIHJRAGC-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.98
Rot. Bonds6

About 2-(3-bromophenyl)-2-methyloct-7-ynoic acid

2-(3-bromophenyl)-2-methyloct-7-ynoic acid (PubChem CID 171079303) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-methyloct-7-ynoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-methyloct-7-ynoic acid
PubChem CID171079303
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name2-(3-bromophenyl)-2-methyloct-7-ynoic acid
SMILESC#CCCCCC(C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H17BrO2/c1-3-4-5-6-10-15(2,14(17)18)12-8-7-9-13(16)11-12/h1,7-9,11H,4-6,10H2,2H3,(H,17,18)
InChIKeyIQVGGNJIHJRAGC-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
CID 176852604
1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane
CID 171079168
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate
CID 171079543
1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one
CID 171078696
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
CID 171079641
2-(3-bromoanilino)-2-(3-bromophenyl)propanoic acid
CID 60993850

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-methyloct-7-ynoic acid?
The IUPAC name of 2-(3-bromophenyl)-2-methyloct-7-ynoic acid (CID 171079303) is 2-(3-bromophenyl)-2-methyloct-7-ynoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-methyloct-7-ynoic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-methyloct-7-ynoic acid is C#CCCCCC(C)(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-methyloct-7-ynoic acid?
The InChIKey is IQVGGNJIHJRAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-3-4-5-6-10-15(2,14(17)18)12-8-7-9-13(16)11-12/h1,7-9,11H,4-6,10H2,2H3,(H,17,18).
What are the key properties of 2-(3-bromophenyl)-2-methyloct-7-ynoic acid?
2-(3-bromophenyl)-2-methyloct-7-ynoic acid has a molecular weight of 309.20 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-methyloct-7-ynoic acid is sourced from PubChem (CID 171079303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).