2-decoxy-1,1,1-tripropoxydecane

C29H60O4 — CID 161487302

IUPAC2-decoxy-1,1,1-tripropoxydecane
SMILESCCCCCCCCCCOC(CCCCCCCC)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C29H60O4/c1-6-11-13-15-17-18-20-22-27-30-28(23-21-19-16-14-12-7-2)29(31-24-8-3,32-25-9-4)33-26-10-5/h28H,6-27H2,1-5H3
InChIKeyVHGPTKLYBUUBAK-UHFFFAOYSA-N
MW472.80 g/mol
LogP9.20
Rot. Bonds27

About 2-decoxy-1,1,1-tripropoxydecane

2-decoxy-1,1,1-tripropoxydecane (PubChem CID 161487302) has the molecular formula C29H60O4 and a molecular weight of 472.80 g/mol. Its IUPAC name is 2-decoxy-1,1,1-tripropoxydecane.

Molecular Properties

Compound Name2-decoxy-1,1,1-tripropoxydecane
PubChem CID161487302
Molecular FormulaC29H60O4
Molecular Weight472.80 g/mol
Exact Mass472.45
IUPAC Name2-decoxy-1,1,1-tripropoxydecane
SMILESCCCCCCCCCCOC(CCCCCCCC)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C29H60O4/c1-6-11-13-15-17-18-20-22-27-30-28(23-21-19-16-14-12-7-2)29(31-24-8-3,32-25-9-4)33-26-10-5/h28H,6-27H2,1-5H3
InChIKeyVHGPTKLYBUUBAK-UHFFFAOYSA-N
XLogP9.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-decoxy-1,1,1-tripropoxydecane 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

1,1,1,2-tetrakis(3,3,3-trifluoropropoxy)decane
CID 150127920
tris(1,1,2-tributoxyoctyl) phosphate
CID 87576352
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182
1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
CID 141115590
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
3-decoxy-2,2-dimethyltridecan-1-ol
CID 175424630
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
1-(1-ethoxyethoxy)-4-(tripropoxymethyl)dodecane
CID 150837931
titanium;2,2,3-tripropoxyoctadecanoic acid
CID 175039838
5-(tripropoxymethyl)tridecanenitrile
CID 152551065
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-1,1,1-tripropoxydecane?
The IUPAC name of 2-decoxy-1,1,1-tripropoxydecane (CID 161487302) is 2-decoxy-1,1,1-tripropoxydecane.
What is the SMILES notation for 2-decoxy-1,1,1-tripropoxydecane?
The canonical SMILES for 2-decoxy-1,1,1-tripropoxydecane is CCCCCCCCCCOC(CCCCCCCC)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 2-decoxy-1,1,1-tripropoxydecane?
The InChIKey is VHGPTKLYBUUBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O4/c1-6-11-13-15-17-18-20-22-27-30-28(23-21-19-16-14-12-7-2)29(31-24-8-3,32-25-9-4)33-26-10-5/h28H,6-27H2,1-5H3.
What are the key properties of 2-decoxy-1,1,1-tripropoxydecane?
2-decoxy-1,1,1-tripropoxydecane has a molecular weight of 472.80 g/mol, XLogP of 9.20, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-1,1,1-tripropoxydecane is sourced from PubChem (CID 161487302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).