dodecanoyl 2-amino-3-methylbenzoate

C20H31NO3 — CID 175025618

IUPACdodecanoyl 2-amino-3-methylbenzoate
SMILESCCCCCCCCCCCC(=O)OC(=O)c1cccc(C)c1N
InChIInChI=1S/C20H31NO3/c1-3-4-5-6-7-8-9-10-11-15-18(22)24-20(23)17-14-12-13-16(2)19(17)21/h12-14H,3-11,15,21H2,1-2H3
InChIKeyOFKMIOOVKROBLM-UHFFFAOYSA-N
MW333.47 g/mol
LogP5.18
Rot. Bonds11

About dodecanoyl 2-amino-3-methylbenzoate

dodecanoyl 2-amino-3-methylbenzoate (PubChem CID 175025618) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is dodecanoyl 2-amino-3-methylbenzoate.

Molecular Properties

Compound Namedodecanoyl 2-amino-3-methylbenzoate
PubChem CID175025618
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namedodecanoyl 2-amino-3-methylbenzoate
SMILESCCCCCCCCCCCC(=O)OC(=O)c1cccc(C)c1N
InChIInChI=1S/C20H31NO3/c1-3-4-5-6-7-8-9-10-11-15-18(22)24-20(23)17-14-12-13-16(2)19(17)21/h12-14H,3-11,15,21H2,1-2H3
InChIKeyOFKMIOOVKROBLM-UHFFFAOYSA-N
XLogP5.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
hexanoyl 2-aminobenzoate
CID 87304192
CID 87547909
CID 87547909
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
CID 175147784
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149
ethane;octadecanoyl octadecanoate
CID 174636018
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943

Frequently Asked Questions

What is the IUPAC name of dodecanoyl 2-amino-3-methylbenzoate?
The IUPAC name of dodecanoyl 2-amino-3-methylbenzoate (CID 175025618) is dodecanoyl 2-amino-3-methylbenzoate.
What is the SMILES notation for dodecanoyl 2-amino-3-methylbenzoate?
The canonical SMILES for dodecanoyl 2-amino-3-methylbenzoate is CCCCCCCCCCCC(=O)OC(=O)c1cccc(C)c1N.
What is the InChIKey of dodecanoyl 2-amino-3-methylbenzoate?
The InChIKey is OFKMIOOVKROBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-4-5-6-7-8-9-10-11-15-18(22)24-20(23)17-14-12-13-16(2)19(17)21/h12-14H,3-11,15,21H2,1-2H3.
What are the key properties of dodecanoyl 2-amino-3-methylbenzoate?
dodecanoyl 2-amino-3-methylbenzoate has a molecular weight of 333.47 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl 2-amino-3-methylbenzoate is sourced from PubChem (CID 175025618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).