tetradecyl 2-butyl-2-methyldecanoate

C29H58O2 — CID 175595396

IUPACtetradecyl 2-butyl-2-methyldecanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(C)(CCCC)CCCCCCCC
InChIInChI=1S/C29H58O2/c1-5-8-11-13-15-16-17-18-19-20-22-24-27-31-28(30)29(4,25-10-7-3)26-23-21-14-12-9-6-2/h5-27H2,1-4H3
InChIKeyURVATVJFRUVBCE-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.18
Rot. Bonds24

About tetradecyl 2-butyl-2-methyldecanoate

tetradecyl 2-butyl-2-methyldecanoate (PubChem CID 175595396) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is tetradecyl 2-butyl-2-methyldecanoate.

Molecular Properties

Compound Nametetradecyl 2-butyl-2-methyldecanoate
PubChem CID175595396
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Nametetradecyl 2-butyl-2-methyldecanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(C)(CCCC)CCCCCCCC
InChIInChI=1S/C29H58O2/c1-5-8-11-13-15-16-17-18-19-20-22-24-27-31-28(30)29(4,25-10-7-3)26-23-21-14-12-9-6-2/h5-27H2,1-4H3
InChIKeyURVATVJFRUVBCE-UHFFFAOYSA-N
XLogP10.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.18
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

tridecyl 2-butyl-2-methyldecanoate
CID 175549124
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 tetradecyl 2-butyl-2-methyldecanoate?
The IUPAC name of tetradecyl 2-butyl-2-methyldecanoate (CID 175595396) is tetradecyl 2-butyl-2-methyldecanoate.
What is the SMILES notation for tetradecyl 2-butyl-2-methyldecanoate?
The canonical SMILES for tetradecyl 2-butyl-2-methyldecanoate is CCCCCCCCCCCCCCOC(=O)C(C)(CCCC)CCCCCCCC.
What is the InChIKey of tetradecyl 2-butyl-2-methyldecanoate?
The InChIKey is URVATVJFRUVBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-5-8-11-13-15-16-17-18-19-20-22-24-27-31-28(30)29(4,25-10-7-3)26-23-21-14-12-9-6-2/h5-27H2,1-4H3.
What are the key properties of tetradecyl 2-butyl-2-methyldecanoate?
tetradecyl 2-butyl-2-methyldecanoate has a molecular weight of 438.78 g/mol, XLogP of 10.18, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-butyl-2-methyldecanoate is sourced from PubChem (CID 175595396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).