tetradecyl 9-methyldecanoate

C25H50O2 — CID 139914511

IUPACtetradecyl 9-methyldecanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCC(C)C
InChIInChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-27-25(26)22-19-16-14-15-18-21-24(2)3/h24H,4-23H2,1-3H3
InChIKeyONQBABOKQRGXBA-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.62
Rot. Bonds21

About tetradecyl 9-methyldecanoate

tetradecyl 9-methyldecanoate (PubChem CID 139914511) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is tetradecyl 9-methyldecanoate.

Molecular Properties

Compound Nametetradecyl 9-methyldecanoate
PubChem CID139914511
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Nametetradecyl 9-methyldecanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCC(C)C
InChIInChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-27-25(26)22-19-16-14-15-18-21-24(2)3/h24H,4-23H2,1-3H3
InChIKeyONQBABOKQRGXBA-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.62
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

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909

Frequently Asked Questions

What is the IUPAC name of tetradecyl 9-methyldecanoate?
The IUPAC name of tetradecyl 9-methyldecanoate (CID 139914511) is tetradecyl 9-methyldecanoate.
What is the SMILES notation for tetradecyl 9-methyldecanoate?
The canonical SMILES for tetradecyl 9-methyldecanoate is CCCCCCCCCCCCCCOC(=O)CCCCCCCC(C)C.
What is the InChIKey of tetradecyl 9-methyldecanoate?
The InChIKey is ONQBABOKQRGXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-27-25(26)22-19-16-14-15-18-21-24(2)3/h24H,4-23H2,1-3H3.
What are the key properties of tetradecyl 9-methyldecanoate?
tetradecyl 9-methyldecanoate has a molecular weight of 382.67 g/mol, XLogP of 8.62, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 9-methyldecanoate is sourced from PubChem (CID 139914511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).