8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid

C19H29NO4 — CID 171078243

IUPAC8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid
SMILESCC(=O)OC(CN)CCCCCC(C)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C19H29NO4/c1-14-8-7-9-16(12-14)19(3,18(22)23)11-6-4-5-10-17(13-20)24-15(2)21/h7-9,12,17H,4-6,10-11,13,20H2,1-3H3,(H,22,23)
InChIKeyRNYFDDOSJNGJHL-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.18
Rot. Bonds10

About 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid

8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid (PubChem CID 171078243) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid.

Molecular Properties

Compound Name8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid
PubChem CID171078243
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid
SMILESCC(=O)OC(CN)CCCCCC(C)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C19H29NO4/c1-14-8-7-9-16(12-14)19(3,18(22)23)11-6-4-5-10-17(13-20)24-15(2)21/h7-9,12,17H,4-6,10-11,13,20H2,1-3H3,(H,22,23)
InChIKeyRNYFDDOSJNGJHL-UHFFFAOYSA-N
XLogP3.18
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749
5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
CID 171079641
2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
CID 106490782
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid
CID 171078731
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
CID 171078875
2-methyl-2-(3-methylphenyl)pent-4-enoic acid
CID 117049190
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
CID 171076026
2-methyl-2-phenyldecanoic acid
CID 154177551

Frequently Asked Questions

What is the IUPAC name of 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid?
The IUPAC name of 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid (CID 171078243) is 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid.
What is the SMILES notation for 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid?
The canonical SMILES for 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid is CC(=O)OC(CN)CCCCCC(C)(C(=O)O)c1cccc(C)c1.
What is the InChIKey of 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid?
The InChIKey is RNYFDDOSJNGJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-14-8-7-9-16(12-14)19(3,18(22)23)11-6-4-5-10-17(13-20)24-15(2)21/h7-9,12,17H,4-6,10-11,13,20H2,1-3H3,(H,22,23).
What are the key properties of 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid?
8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid has a molecular weight of 335.44 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid is sourced from PubChem (CID 171078243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).