azane;methyl 4-methylhexadecanoate

C18H39NO2 — CID 174610409

IUPACazane;methyl 4-methylhexadecanoate
SMILESCCCCCCCCCCCCC(C)CCC(=O)OC.N
InChIInChI=1S/C18H36O2.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20-3;/h17H,4-16H2,1-3H3;1H3
InChIKeyJOQLMRCRAHCJII-UHFFFAOYSA-N
MW301.52 g/mol
LogP6.05
Rot. Bonds14

About azane;methyl 4-methylhexadecanoate

azane;methyl 4-methylhexadecanoate (PubChem CID 174610409) has the molecular formula C18H39NO2 and a molecular weight of 301.52 g/mol. Its IUPAC name is azane;methyl 4-methylhexadecanoate.

Molecular Properties

Compound Nameazane;methyl 4-methylhexadecanoate
PubChem CID174610409
Molecular FormulaC18H39NO2
Molecular Weight301.52 g/mol
Exact Mass301.30
IUPAC Nameazane;methyl 4-methylhexadecanoate
SMILESCCCCCCCCCCCCC(C)CCC(=O)OC.N
InChIInChI=1S/C18H36O2.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20-3;/h17H,4-16H2,1-3H3;1H3
InChIKeyJOQLMRCRAHCJII-UHFFFAOYSA-N
XLogP6.05
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.05
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 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
dimethyl 4-methylheptanedioate
CID 521222
methyl 3,6-dimethyltetracosanoate
CID 568165
dimethyl 4-nonylheptanedioate
CID 168749478
methyl 3-methylnonadecanoate
CID 71374081
nonyl 4-methyldodecanoate
CID 135391572
methyl 10,15-dimethylheptadecanoate
CID 162457552

Frequently Asked Questions

What is the IUPAC name of azane;methyl 4-methylhexadecanoate?
The IUPAC name of azane;methyl 4-methylhexadecanoate (CID 174610409) is azane;methyl 4-methylhexadecanoate.
What is the SMILES notation for azane;methyl 4-methylhexadecanoate?
The canonical SMILES for azane;methyl 4-methylhexadecanoate is CCCCCCCCCCCCC(C)CCC(=O)OC.N.
What is the InChIKey of azane;methyl 4-methylhexadecanoate?
The InChIKey is JOQLMRCRAHCJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20-3;/h17H,4-16H2,1-3H3;1H3.
What are the key properties of azane;methyl 4-methylhexadecanoate?
azane;methyl 4-methylhexadecanoate has a molecular weight of 301.52 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 4-methylhexadecanoate is sourced from PubChem (CID 174610409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).