9-methyldecyl decanoate

C21H42O2 — CID 139914420

IUPAC9-methyldecyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-12-15-18-21(22)23-19-16-13-10-9-11-14-17-20(2)3/h20H,4-19H2,1-3H3
InChIKeyHPQFJMILGSXMJE-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.06
Rot. Bonds17

About 9-methyldecyl decanoate

9-methyldecyl decanoate (PubChem CID 139914420) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 9-methyldecyl decanoate.

Molecular Properties

Compound Name9-methyldecyl decanoate
PubChem CID139914420
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name9-methyldecyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-12-15-18-21(22)23-19-16-13-10-9-11-14-17-20(2)3/h20H,4-19H2,1-3H3
InChIKeyHPQFJMILGSXMJE-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.06
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

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
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of 9-methyldecyl decanoate?
The IUPAC name of 9-methyldecyl decanoate (CID 139914420) is 9-methyldecyl decanoate.
What is the SMILES notation for 9-methyldecyl decanoate?
The canonical SMILES for 9-methyldecyl decanoate is CCCCCCCCCC(=O)OCCCCCCCCC(C)C.
What is the InChIKey of 9-methyldecyl decanoate?
The InChIKey is HPQFJMILGSXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-5-6-7-8-12-15-18-21(22)23-19-16-13-10-9-11-14-17-20(2)3/h20H,4-19H2,1-3H3.
What are the key properties of 9-methyldecyl decanoate?
9-methyldecyl decanoate has a molecular weight of 326.57 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldecyl decanoate is sourced from PubChem (CID 139914420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).