2,2,4-trimethylpentyl dodecanoate

C20H40O2 — CID 3018230

IUPAC2,2,4-trimethylpentyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(C)CC(C)C
InChIInChI=1S/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-19(21)22-17-20(4,5)16-18(2)3/h18H,6-17H2,1-5H3
InChIKeyAOVJXHIIJRHNOT-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.52
Rot. Bonds14

About 2,2,4-trimethylpentyl dodecanoate

2,2,4-trimethylpentyl dodecanoate (PubChem CID 3018230) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2,2,4-trimethylpentyl dodecanoate.

Molecular Properties

Compound Name2,2,4-trimethylpentyl dodecanoate
PubChem CID3018230
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name2,2,4-trimethylpentyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(C)CC(C)C
InChIInChI=1S/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-19(21)22-17-20(4,5)16-18(2)3/h18H,6-17H2,1-5H3
InChIKeyAOVJXHIIJRHNOT-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.52
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

(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
CID 3085637
2,2-dimethylpropyl tetradecanoate
CID 14402139
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate
CID 169276866
[2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate
CID 171426049
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylpentyl dodecanoate?
The IUPAC name of 2,2,4-trimethylpentyl dodecanoate (CID 3018230) is 2,2,4-trimethylpentyl dodecanoate.
What is the SMILES notation for 2,2,4-trimethylpentyl dodecanoate?
The canonical SMILES for 2,2,4-trimethylpentyl dodecanoate is CCCCCCCCCCCC(=O)OCC(C)(C)CC(C)C.
What is the InChIKey of 2,2,4-trimethylpentyl dodecanoate?
The InChIKey is AOVJXHIIJRHNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-19(21)22-17-20(4,5)16-18(2)3/h18H,6-17H2,1-5H3.
What are the key properties of 2,2,4-trimethylpentyl dodecanoate?
2,2,4-trimethylpentyl dodecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpentyl dodecanoate is sourced from PubChem (CID 3018230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).