9-methyldecyl tridecanoate

C24H48O2 — CID 139914424

IUPAC9-methyldecyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C24H48O2/c1-4-5-6-7-8-9-10-11-15-18-21-24(25)26-22-19-16-13-12-14-17-20-23(2)3/h23H,4-22H2,1-3H3
InChIKeyBFCBZOKWVCMGHM-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.23
Rot. Bonds20

About 9-methyldecyl tridecanoate

9-methyldecyl tridecanoate (PubChem CID 139914424) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 9-methyldecyl tridecanoate.

Molecular Properties

Compound Name9-methyldecyl tridecanoate
PubChem CID139914424
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Name9-methyldecyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C24H48O2/c1-4-5-6-7-8-9-10-11-15-18-21-24(25)26-22-19-16-13-12-14-17-20-23(2)3/h23H,4-22H2,1-3H3
InChIKeyBFCBZOKWVCMGHM-UHFFFAOYSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.23
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
12-methyltridecyl heptadecanoate
CID 56935909
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of 9-methyldecyl tridecanoate?
The IUPAC name of 9-methyldecyl tridecanoate (CID 139914424) is 9-methyldecyl tridecanoate.
What is the SMILES notation for 9-methyldecyl tridecanoate?
The canonical SMILES for 9-methyldecyl tridecanoate is CCCCCCCCCCCCC(=O)OCCCCCCCCC(C)C.
What is the InChIKey of 9-methyldecyl tridecanoate?
The InChIKey is BFCBZOKWVCMGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-4-5-6-7-8-9-10-11-15-18-21-24(25)26-22-19-16-13-12-14-17-20-23(2)3/h23H,4-22H2,1-3H3.
What are the key properties of 9-methyldecyl tridecanoate?
9-methyldecyl tridecanoate has a molecular weight of 368.65 g/mol, XLogP of 8.23, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldecyl tridecanoate is sourced from PubChem (CID 139914424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).