decyl 2-methyl-2-pentyltetradecanoate

C30H60O2 — CID 175595411

IUPACdecyl 2-methyl-2-pentyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(CCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C30H60O2/c1-5-8-11-13-15-17-18-19-21-24-27-30(4,26-23-10-7-3)29(31)32-28-25-22-20-16-14-12-9-6-2/h5-28H2,1-4H3
InChIKeyGIJSZSHPCWTWBZ-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.57
Rot. Bonds25

About decyl 2-methyl-2-pentyltetradecanoate

decyl 2-methyl-2-pentyltetradecanoate (PubChem CID 175595411) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is decyl 2-methyl-2-pentyltetradecanoate.

Molecular Properties

Compound Namedecyl 2-methyl-2-pentyltetradecanoate
PubChem CID175595411
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Namedecyl 2-methyl-2-pentyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(CCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C30H60O2/c1-5-8-11-13-15-17-18-19-21-24-27-30(4,26-23-10-7-3)29(31)32-28-25-22-20-16-14-12-9-6-2/h5-28H2,1-4H3
InChIKeyGIJSZSHPCWTWBZ-UHFFFAOYSA-N
XLogP10.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.57
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

undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
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
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185

Frequently Asked Questions

What is the IUPAC name of decyl 2-methyl-2-pentyltetradecanoate?
The IUPAC name of decyl 2-methyl-2-pentyltetradecanoate (CID 175595411) is decyl 2-methyl-2-pentyltetradecanoate.
What is the SMILES notation for decyl 2-methyl-2-pentyltetradecanoate?
The canonical SMILES for decyl 2-methyl-2-pentyltetradecanoate is CCCCCCCCCCCCC(C)(CCCCC)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 2-methyl-2-pentyltetradecanoate?
The InChIKey is GIJSZSHPCWTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-5-8-11-13-15-17-18-19-21-24-27-30(4,26-23-10-7-3)29(31)32-28-25-22-20-16-14-12-9-6-2/h5-28H2,1-4H3.
What are the key properties of decyl 2-methyl-2-pentyltetradecanoate?
decyl 2-methyl-2-pentyltetradecanoate has a molecular weight of 452.81 g/mol, XLogP of 10.57, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-methyl-2-pentyltetradecanoate is sourced from PubChem (CID 175595411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).