tridecyl 2-butyl-2-methyldecanoate

C28H56O2 — CID 175549124

IUPACtridecyl 2-butyl-2-methyldecanoate
SMILESCCCCCCCCCCCCCOC(=O)C(C)(CCCC)CCCCCCCC
InChIInChI=1S/C28H56O2/c1-5-8-11-13-15-16-17-18-19-21-23-26-30-27(29)28(4,24-10-7-3)25-22-20-14-12-9-6-2/h5-26H2,1-4H3
InChIKeyKYWWKQGWQYLPLS-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.79
Rot. Bonds23

About tridecyl 2-butyl-2-methyldecanoate

tridecyl 2-butyl-2-methyldecanoate (PubChem CID 175549124) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is tridecyl 2-butyl-2-methyldecanoate.

Molecular Properties

Compound Nametridecyl 2-butyl-2-methyldecanoate
PubChem CID175549124
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Nametridecyl 2-butyl-2-methyldecanoate
SMILESCCCCCCCCCCCCCOC(=O)C(C)(CCCC)CCCCCCCC
InChIInChI=1S/C28H56O2/c1-5-8-11-13-15-16-17-18-19-21-23-26-30-27(29)28(4,24-10-7-3)25-22-20-14-12-9-6-2/h5-26H2,1-4H3
InChIKeyKYWWKQGWQYLPLS-UHFFFAOYSA-N
XLogP9.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.79
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

tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
heptyl 2-butyl-2-methyloctanoate
CID 138503683
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate
CID 155411368
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
hexyl 2,2-dihexyloctanoate
CID 90110386
octyl 2,2-dioctyldecanoate
CID 90110447
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-butyl-2-methyldecanoate?
The IUPAC name of tridecyl 2-butyl-2-methyldecanoate (CID 175549124) is tridecyl 2-butyl-2-methyldecanoate.
What is the SMILES notation for tridecyl 2-butyl-2-methyldecanoate?
The canonical SMILES for tridecyl 2-butyl-2-methyldecanoate is CCCCCCCCCCCCCOC(=O)C(C)(CCCC)CCCCCCCC.
What is the InChIKey of tridecyl 2-butyl-2-methyldecanoate?
The InChIKey is KYWWKQGWQYLPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-5-8-11-13-15-16-17-18-19-21-23-26-30-27(29)28(4,24-10-7-3)25-22-20-14-12-9-6-2/h5-26H2,1-4H3.
What are the key properties of tridecyl 2-butyl-2-methyldecanoate?
tridecyl 2-butyl-2-methyldecanoate has a molecular weight of 424.75 g/mol, XLogP of 9.79, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-butyl-2-methyldecanoate is sourced from PubChem (CID 175549124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).