dodecanoyl 16-methylheptadecanoate

C30H58O3 — CID 141056347

IUPACdodecanoyl 16-methylheptadecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C30H58O3/c1-4-5-6-7-8-13-17-20-23-26-29(31)33-30(32)27-24-21-18-15-12-10-9-11-14-16-19-22-25-28(2)3/h28H,4-27H2,1-3H3
InChIKeyCHZNEMHIYMBPLJ-UHFFFAOYSA-N
MW466.79 g/mol
LogP10.09
Rot. Bonds25

About dodecanoyl 16-methylheptadecanoate

dodecanoyl 16-methylheptadecanoate (PubChem CID 141056347) has the molecular formula C30H58O3 and a molecular weight of 466.79 g/mol. Its IUPAC name is dodecanoyl 16-methylheptadecanoate.

Molecular Properties

Compound Namedodecanoyl 16-methylheptadecanoate
PubChem CID141056347
Molecular FormulaC30H58O3
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Namedodecanoyl 16-methylheptadecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C30H58O3/c1-4-5-6-7-8-13-17-20-23-26-29(31)33-30(32)27-24-21-18-15-12-10-9-11-14-16-19-22-25-28(2)3/h28H,4-27H2,1-3H3
InChIKeyCHZNEMHIYMBPLJ-UHFFFAOYSA-N
XLogP10.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
octadecanoyl 18-octyltriacontanoate
CID 87077721
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
CID 141045889
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
7-methyloctanoyl 6-methyloctanoate
CID 175540560
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
decanoyl 7-hydroxyoctacosanoate
CID 91199944

Frequently Asked Questions

What is the IUPAC name of dodecanoyl 16-methylheptadecanoate?
The IUPAC name of dodecanoyl 16-methylheptadecanoate (CID 141056347) is dodecanoyl 16-methylheptadecanoate.
What is the SMILES notation for dodecanoyl 16-methylheptadecanoate?
The canonical SMILES for dodecanoyl 16-methylheptadecanoate is CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of dodecanoyl 16-methylheptadecanoate?
The InChIKey is CHZNEMHIYMBPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O3/c1-4-5-6-7-8-13-17-20-23-26-29(31)33-30(32)27-24-21-18-15-12-10-9-11-14-16-19-22-25-28(2)3/h28H,4-27H2,1-3H3.
What are the key properties of dodecanoyl 16-methylheptadecanoate?
dodecanoyl 16-methylheptadecanoate has a molecular weight of 466.79 g/mol, XLogP of 10.09, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl 16-methylheptadecanoate is sourced from PubChem (CID 141056347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).