2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate

C18H21BrO2 — CID 530951

IUPAC2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate
SMILESC=C(C)C#CC(OC(=O)c1cccc(Br)c1)C(C)CCC
InChIInChI=1S/C18H21BrO2/c1-5-7-14(4)17(11-10-13(2)3)21-18(20)15-8-6-9-16(19)12-15/h6,8-9,12,14,17H,2,5,7H2,1,3-4H3
InChIKeyXFEWWWKVYNRMDB-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.99
Rot. Bonds5

About 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate

2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate (PubChem CID 530951) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate.

Molecular Properties

Compound Name2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate
PubChem CID530951
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate
SMILESC=C(C)C#CC(OC(=O)c1cccc(Br)c1)C(C)CCC
InChIInChI=1S/C18H21BrO2/c1-5-7-14(4)17(11-10-13(2)3)21-18(20)15-8-6-9-16(19)12-15/h6,8-9,12,14,17H,2,5,7H2,1,3-4H3
InChIKeyXFEWWWKVYNRMDB-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentadecan-5-yl 3-bromobenzoate
CID 603295
1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone
CID 103284438
ethenyl acetate;ethenyl 3-bromobenzoate
CID 162047288
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
1-(3-bromophenyl)butan-1-one
CID 18417701
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
1-(3-bromophenyl)pent-3-yn-1-one
CID 62310173
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
1-(3-bromophenyl)ethyl benzoate
CID 141056018
but-2-ynyl 3-bromobenzoate
CID 71391347
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate?
The IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate (CID 530951) is 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate.
What is the SMILES notation for 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate?
The canonical SMILES for 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate is C=C(C)C#CC(OC(=O)c1cccc(Br)c1)C(C)CCC.
What is the InChIKey of 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate?
The InChIKey is XFEWWWKVYNRMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-5-7-14(4)17(11-10-13(2)3)21-18(20)15-8-6-9-16(19)12-15/h6,8-9,12,14,17H,2,5,7H2,1,3-4H3.
What are the key properties of 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate?
2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate has a molecular weight of 349.27 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate is sourced from PubChem (CID 530951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).