12-methyltridecyl 11-methyldodecanoate

C27H54O2 — CID 118937186

IUPAC12-methyltridecyl 11-methyldodecanoate
SMILESCC(C)CCCCCCCCCCCOC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C27H54O2/c1-25(2)21-17-13-9-6-5-7-12-16-20-24-29-27(28)23-19-15-11-8-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3
InChIKeyKKLNCCINAIZFBN-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.25
Rot. Bonds22

About 12-methyltridecyl 11-methyldodecanoate

12-methyltridecyl 11-methyldodecanoate (PubChem CID 118937186) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 12-methyltridecyl 11-methyldodecanoate.

Molecular Properties

Compound Name12-methyltridecyl 11-methyldodecanoate
PubChem CID118937186
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name12-methyltridecyl 11-methyldodecanoate
SMILESCC(C)CCCCCCCCCCCOC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C27H54O2/c1-25(2)21-17-13-9-6-5-7-12-16-20-24-29-27(28)23-19-15-11-8-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3
InChIKeyKKLNCCINAIZFBN-UHFFFAOYSA-N
XLogP9.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439

Frequently Asked Questions

What is the IUPAC name of 12-methyltridecyl 11-methyldodecanoate?
The IUPAC name of 12-methyltridecyl 11-methyldodecanoate (CID 118937186) is 12-methyltridecyl 11-methyldodecanoate.
What is the SMILES notation for 12-methyltridecyl 11-methyldodecanoate?
The canonical SMILES for 12-methyltridecyl 11-methyldodecanoate is CC(C)CCCCCCCCCCCOC(=O)CCCCCCCCCC(C)C.
What is the InChIKey of 12-methyltridecyl 11-methyldodecanoate?
The InChIKey is KKLNCCINAIZFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-25(2)21-17-13-9-6-5-7-12-16-20-24-29-27(28)23-19-15-11-8-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3.
What are the key properties of 12-methyltridecyl 11-methyldodecanoate?
12-methyltridecyl 11-methyldodecanoate has a molecular weight of 410.73 g/mol, XLogP of 9.25, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridecyl 11-methyldodecanoate is sourced from PubChem (CID 118937186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).