9-methyldecyl 13-methyltetradecanoate

C26H52O2 — CID 139914399

IUPAC9-methyldecyl 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-24(2)20-16-12-8-6-5-7-9-14-18-22-26(27)28-23-19-15-11-10-13-17-21-25(3)4/h24-25H,5-23H2,1-4H3
InChIKeyDTKYECUVUWUFDW-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.86
Rot. Bonds21

About 9-methyldecyl 13-methyltetradecanoate

9-methyldecyl 13-methyltetradecanoate (PubChem CID 139914399) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 9-methyldecyl 13-methyltetradecanoate.

Molecular Properties

Compound Name9-methyldecyl 13-methyltetradecanoate
PubChem CID139914399
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name9-methyldecyl 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-24(2)20-16-12-8-6-5-7-9-14-18-22-26(27)28-23-19-15-11-10-13-17-21-25(3)4/h24-25H,5-23H2,1-4H3
InChIKeyDTKYECUVUWUFDW-UHFFFAOYSA-N
XLogP8.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.86
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
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169

Frequently Asked Questions

What is the IUPAC name of 9-methyldecyl 13-methyltetradecanoate?
The IUPAC name of 9-methyldecyl 13-methyltetradecanoate (CID 139914399) is 9-methyldecyl 13-methyltetradecanoate.
What is the SMILES notation for 9-methyldecyl 13-methyltetradecanoate?
The canonical SMILES for 9-methyldecyl 13-methyltetradecanoate is CC(C)CCCCCCCCCCCC(=O)OCCCCCCCCC(C)C.
What is the InChIKey of 9-methyldecyl 13-methyltetradecanoate?
The InChIKey is DTKYECUVUWUFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-24(2)20-16-12-8-6-5-7-9-14-18-22-26(27)28-23-19-15-11-10-13-17-21-25(3)4/h24-25H,5-23H2,1-4H3.
What are the key properties of 9-methyldecyl 13-methyltetradecanoate?
9-methyldecyl 13-methyltetradecanoate has a molecular weight of 396.70 g/mol, XLogP of 8.86, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldecyl 13-methyltetradecanoate is sourced from PubChem (CID 139914399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).