14-methylpentadecyl 12-methyltridecanoate

C30H60O2 — CID 54008105

IUPAC14-methylpentadecyl 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C30H60O2/c1-28(2)24-20-16-12-8-6-5-7-11-15-19-23-27-32-30(31)26-22-18-14-10-9-13-17-21-25-29(3)4/h28-29H,5-27H2,1-4H3
InChIKeyKQIFHLFRRHTCPT-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.42
Rot. Bonds25

About 14-methylpentadecyl 12-methyltridecanoate

14-methylpentadecyl 12-methyltridecanoate (PubChem CID 54008105) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is 14-methylpentadecyl 12-methyltridecanoate.

Molecular Properties

Compound Name14-methylpentadecyl 12-methyltridecanoate
PubChem CID54008105
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Name14-methylpentadecyl 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C30H60O2/c1-28(2)24-20-16-12-8-6-5-7-11-15-19-23-27-32-30(31)26-22-18-14-10-9-13-17-21-25-29(3)4/h28-29H,5-27H2,1-4H3
InChIKeyKQIFHLFRRHTCPT-UHFFFAOYSA-N
XLogP10.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.42
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
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
12-methyltridecyl 11-methyldodecanoate
CID 118937186
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 14-methylpentadecyl 12-methyltridecanoate?
The IUPAC name of 14-methylpentadecyl 12-methyltridecanoate (CID 54008105) is 14-methylpentadecyl 12-methyltridecanoate.
What is the SMILES notation for 14-methylpentadecyl 12-methyltridecanoate?
The canonical SMILES for 14-methylpentadecyl 12-methyltridecanoate is CC(C)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of 14-methylpentadecyl 12-methyltridecanoate?
The InChIKey is KQIFHLFRRHTCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-28(2)24-20-16-12-8-6-5-7-11-15-19-23-27-32-30(31)26-22-18-14-10-9-13-17-21-25-29(3)4/h28-29H,5-27H2,1-4H3.
What are the key properties of 14-methylpentadecyl 12-methyltridecanoate?
14-methylpentadecyl 12-methyltridecanoate has a molecular weight of 452.81 g/mol, XLogP of 10.42, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylpentadecyl 12-methyltridecanoate is sourced from PubChem (CID 54008105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).