methyl 3-acetamido-12-methyltridecanoate

C17H33NO3 — CID 568418

IUPACmethyl 3-acetamido-12-methyltridecanoate
SMILESCOC(=O)CC(CCCCCCCCC(C)C)NC(C)=O
InChIInChI=1S/C17H33NO3/c1-14(2)11-9-7-5-6-8-10-12-16(18-15(3)19)13-17(20)21-4/h14,16H,5-13H2,1-4H3,(H,18,19)
InChIKeyRFJWLRIKUBCUKK-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.83
Rot. Bonds12

About methyl 3-acetamido-12-methyltridecanoate

methyl 3-acetamido-12-methyltridecanoate (PubChem CID 568418) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is methyl 3-acetamido-12-methyltridecanoate.

Molecular Properties

Compound Namemethyl 3-acetamido-12-methyltridecanoate
PubChem CID568418
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Namemethyl 3-acetamido-12-methyltridecanoate
SMILESCOC(=O)CC(CCCCCCCCC(C)C)NC(C)=O
InChIInChI=1S/C17H33NO3/c1-14(2)11-9-7-5-6-8-10-12-16(18-15(3)19)13-17(20)21-4/h14,16H,5-13H2,1-4H3,(H,18,19)
InChIKeyRFJWLRIKUBCUKK-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-acetamidopentanoate
CID 11446607
methyl 21-methyldocosanoate
CID 14178788
(3S)-3-acetamidononanoic acid
CID 2195186
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 23566999
methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013903
N-pentadecan-4-ylacetamide
CID 87419548
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 3-methylnonadecanoate
CID 71374081
methyl (Z)-17-methyloctadec-4-enoate
CID 10686436

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-12-methyltridecanoate?
The IUPAC name of methyl 3-acetamido-12-methyltridecanoate (CID 568418) is methyl 3-acetamido-12-methyltridecanoate.
What is the SMILES notation for methyl 3-acetamido-12-methyltridecanoate?
The canonical SMILES for methyl 3-acetamido-12-methyltridecanoate is COC(=O)CC(CCCCCCCCC(C)C)NC(C)=O.
What is the InChIKey of methyl 3-acetamido-12-methyltridecanoate?
The InChIKey is RFJWLRIKUBCUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-14(2)11-9-7-5-6-8-10-12-16(18-15(3)19)13-17(20)21-4/h14,16H,5-13H2,1-4H3,(H,18,19).
What are the key properties of methyl 3-acetamido-12-methyltridecanoate?
methyl 3-acetamido-12-methyltridecanoate has a molecular weight of 299.46 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-12-methyltridecanoate is sourced from PubChem (CID 568418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).