methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate

C18H27BrO3 — CID 171077988

IUPACmethyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
SMILESCOC(=O)C(C)(CCCCCC(O)CBr)c1cccc(C)c1
InChIInChI=1S/C18H27BrO3/c1-14-8-7-9-15(12-14)18(2,17(21)22-3)11-6-4-5-10-16(20)13-19/h7-9,12,16,20H,4-6,10-11,13H2,1-3H3
InChIKeyYVCBJHZJRIZGNT-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.13
Rot. Bonds9

About methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate

methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate (PubChem CID 171077988) has the molecular formula C18H27BrO3 and a molecular weight of 371.32 g/mol. Its IUPAC name is methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate.

Molecular Properties

Compound Namemethyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
PubChem CID171077988
Molecular FormulaC18H27BrO3
Molecular Weight371.32 g/mol
Exact Mass370.11
IUPAC Namemethyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
SMILESCOC(=O)C(C)(CCCCCC(O)CBr)c1cccc(C)c1
InChIInChI=1S/C18H27BrO3/c1-14-8-7-9-15(12-14)18(2,17(21)22-3)11-6-4-5-10-16(20)13-19/h7-9,12,16,20H,4-6,10-11,13H2,1-3H3
InChIKeyYVCBJHZJRIZGNT-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate
CID 171078584
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid
CID 171078243
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
CID 171076026
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044

Frequently Asked Questions

What is the IUPAC name of methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate?
The IUPAC name of methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate (CID 171077988) is methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate.
What is the SMILES notation for methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate?
The canonical SMILES for methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate is COC(=O)C(C)(CCCCCC(O)CBr)c1cccc(C)c1.
What is the InChIKey of methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate?
The InChIKey is YVCBJHZJRIZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO3/c1-14-8-7-9-15(12-14)18(2,17(21)22-3)11-6-4-5-10-16(20)13-19/h7-9,12,16,20H,4-6,10-11,13H2,1-3H3.
What are the key properties of methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate?
methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate has a molecular weight of 371.32 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate is sourced from PubChem (CID 171077988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).