tetradecyl 2-methyl-2-propylundecanoate

C29H58O2 — CID 175595471

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

About tetradecyl 2-methyl-2-propylundecanoate

tetradecyl 2-methyl-2-propylundecanoate (PubChem CID 175595471) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is tetradecyl 2-methyl-2-propylundecanoate.

Molecular Properties

Compound Nametetradecyl 2-methyl-2-propylundecanoate
PubChem CID175595471
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Nametetradecyl 2-methyl-2-propylundecanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(C)(CCC)CCCCCCCCC
InChIInChI=1S/C29H58O2/c1-5-8-10-12-14-15-16-17-18-20-22-24-27-31-28(30)29(4,25-7-3)26-23-21-19-13-11-9-6-2/h5-27H2,1-4H3
InChIKeyNDBGLKDYJCKQQN-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

tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
heptyl 2-butyl-2-methyloctanoate
CID 138503683
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
heptyl 2,2-dimethylpentanoate
CID 138486216
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

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-methyl-2-propylundecanoate?
The IUPAC name of tetradecyl 2-methyl-2-propylundecanoate (CID 175595471) is tetradecyl 2-methyl-2-propylundecanoate.
What is the SMILES notation for tetradecyl 2-methyl-2-propylundecanoate?
The canonical SMILES for tetradecyl 2-methyl-2-propylundecanoate is CCCCCCCCCCCCCCOC(=O)C(C)(CCC)CCCCCCCCC.
What is the InChIKey of tetradecyl 2-methyl-2-propylundecanoate?
The InChIKey is NDBGLKDYJCKQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-5-8-10-12-14-15-16-17-18-20-22-24-27-31-28(30)29(4,25-7-3)26-23-21-19-13-11-9-6-2/h5-27H2,1-4H3.
What are the key properties of tetradecyl 2-methyl-2-propylundecanoate?
tetradecyl 2-methyl-2-propylundecanoate 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-methyl-2-propylundecanoate is sourced from PubChem (CID 175595471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).