11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane

C53H108O2 — CID 162425536

IUPAC11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(CC(C)C)OCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C53H108O2/c1-7-11-15-19-23-27-29-33-37-41-45-51(43-39-35-31-25-21-17-13-9-3)48-54-53(47-50(5)6)55-49-52(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h50-53H,7-49H2,1-6H3
InChIKeyYLCZJJMONYOUIG-UHFFFAOYSA-N
MW777.44 g/mol
LogP19.31
Rot. Bonds48

About 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane

11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane (PubChem CID 162425536) has the molecular formula C53H108O2 and a molecular weight of 777.44 g/mol. Its IUPAC name is 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane.

Molecular Properties

Compound Name11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane
PubChem CID162425536
Molecular FormulaC53H108O2
Molecular Weight777.44 g/mol
Exact Mass776.83
IUPAC Name11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(CC(C)C)OCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C53H108O2/c1-7-11-15-19-23-27-29-33-37-41-45-51(43-39-35-31-25-21-17-13-9-3)48-54-53(47-50(5)6)55-49-52(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h50-53H,7-49H2,1-6H3
InChIKeyYLCZJJMONYOUIG-UHFFFAOYSA-N
XLogP19.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.44
LogP ≤ 519.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hexyldecoxy)ethanol
CID 21270603
9-(1-ethoxyethoxymethyl)nonadecane
CID 88960911
11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane
CID 162425524
4-ethyl-2-methyldecane
CID 19893744
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
2,4-dimethyltetradecane
CID 53423723
(4S)-2,4-dimethylicosane
CID 134952934
19-(methoxymethyl)heptatriacontane
CID 59499210
2,4,5-trimethyldodecane
CID 123969029
2-(2-methylpropyl)decan-1-amine
CID 63498111
4-(bromomethyl)-2-methylundecane
CID 66049402
2-(2-methylpropyl)undecan-1-ol
CID 66059386

Frequently Asked Questions

What is the IUPAC name of 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane?
The IUPAC name of 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane (CID 162425536) is 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane.
What is the SMILES notation for 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane?
The canonical SMILES for 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane is CCCCCCCCCCCCC(CCCCCCCCCC)COC(CC(C)C)OCC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane?
The InChIKey is YLCZJJMONYOUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H108O2/c1-7-11-15-19-23-27-29-33-37-41-45-51(43-39-35-31-25-21-17-13-9-3)48-54-53(47-50(5)6)55-49-52(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h50-53H,7-49H2,1-6H3.
What are the key properties of 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane?
11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane has a molecular weight of 777.44 g/mol, XLogP of 19.31, 48 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane is sourced from PubChem (CID 162425536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).