1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one

C20H27BrO — CID 171078953

IUPAC1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
SMILESC#CCC(C)(C)CCCC(C)(C(=O)CBr)c1cccc(C)c1
InChIInChI=1S/C20H27BrO/c1-6-11-19(3,4)12-8-13-20(5,18(22)15-21)17-10-7-9-16(2)14-17/h1,7,9-10,14H,8,11-13,15H2,2-5H3
InChIKeyOYGDZYIPYVTVKK-UHFFFAOYSA-N
MW363.34 g/mol
LogP5.44
Rot. Bonds8

About 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one

1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one (PubChem CID 171078953) has the molecular formula C20H27BrO and a molecular weight of 363.34 g/mol. Its IUPAC name is 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one.

Molecular Properties

Compound Name1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
PubChem CID171078953
Molecular FormulaC20H27BrO
Molecular Weight363.34 g/mol
Exact Mass362.12
IUPAC Name1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
SMILESC#CCC(C)(C)CCCC(C)(C(=O)CBr)c1cccc(C)c1
InChIInChI=1S/C20H27BrO/c1-6-11-19(3,4)12-8-13-20(5,18(22)15-21)17-10-7-9-16(2)14-17/h1,7,9-10,14H,8,11-13,15H2,2-5H3
InChIKeyOYGDZYIPYVTVKK-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane
CID 171079168
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
CID 171076997
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanehydrazide
CID 171078472
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
CID 171078875
9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
CID 171078454
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile
CID 171078122
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one?
The IUPAC name of 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one (CID 171078953) is 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one.
What is the SMILES notation for 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one?
The canonical SMILES for 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one is C#CCC(C)(C)CCCC(C)(C(=O)CBr)c1cccc(C)c1.
What is the InChIKey of 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one?
The InChIKey is OYGDZYIPYVTVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrO/c1-6-11-19(3,4)12-8-13-20(5,18(22)15-21)17-10-7-9-16(2)14-17/h1,7,9-10,14H,8,11-13,15H2,2-5H3.
What are the key properties of 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one?
1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one has a molecular weight of 363.34 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one is sourced from PubChem (CID 171078953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).