1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane

C20H29BrO — CID 171079168

IUPAC1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane
SMILESC#CCCCCC(C)(C(=O)CBr)c1ccc(C)c(C)c1.CC
InChIInChI=1S/C18H23BrO.C2H6/c1-5-6-7-8-11-18(4,17(20)13-19)16-10-9-14(2)15(3)12-16;1-2/h1,9-10,12H,6-8,11,13H2,2-4H3;1-2H3
InChIKeyJNWGICRKOQYCMB-UHFFFAOYSA-N
MW365.36 g/mol
LogP5.74
Rot. Bonds7

About 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane

1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane (PubChem CID 171079168) has the molecular formula C20H29BrO and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane.

Molecular Properties

Compound Name1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane
PubChem CID171079168
Molecular FormulaC20H29BrO
Molecular Weight365.36 g/mol
Exact Mass364.14
IUPAC Name1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane
SMILESC#CCCCCC(C)(C(=O)CBr)c1ccc(C)c(C)c1.CC
InChIInChI=1S/C18H23BrO.C2H6/c1-5-6-7-8-11-18(4,17(20)13-19)16-10-9-14(2)15(3)12-16;1-2/h1,9-10,12H,6-8,11,13H2,2-4H3;1-2H3
InChIKeyJNWGICRKOQYCMB-UHFFFAOYSA-N
XLogP5.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.36
LogP ≤ 55.74
H-Bond Donors ≤ 50
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

1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
CID 171078953
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
2-(3-bromophenyl)-2-methyloct-7-ynoic acid
CID 171079303
9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
CID 171078454
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
4-(hex-5-ynylamino)-3-methylbenzoic acid
CID 106213810
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
2-(3,4-dimethylphenyl)but-3-yn-2-ol
CID 64915958
2-bromo-2-methyl-N-pent-4-ynylpropanamide
CID 106220855
1-(4-tert-butylphenyl)hex-5-yn-1-one
CID 115798436
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one
CID 171078696

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane?
The IUPAC name of 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane (CID 171079168) is 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane.
What is the SMILES notation for 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane?
The canonical SMILES for 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane is C#CCCCCC(C)(C(=O)CBr)c1ccc(C)c(C)c1.CC.
What is the InChIKey of 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane?
The InChIKey is JNWGICRKOQYCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO.C2H6/c1-5-6-7-8-11-18(4,17(20)13-19)16-10-9-14(2)15(3)12-16;1-2/h1,9-10,12H,6-8,11,13H2,2-4H3;1-2H3.
What are the key properties of 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane?
1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane has a molecular weight of 365.36 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane is sourced from PubChem (CID 171079168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).