4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane

C48H98O5 — CID 175226132

IUPAC4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane
SMILESCCCCCCCCCCCCCC(OCCC)(OCCC)C(CCC)OC(CCC)C(CCCCCCCCCCCCC)(OCCC)OCCC
InChIInChI=1S/C48H98O5/c1-9-17-19-21-23-25-27-29-31-33-35-39-47(49-41-13-5,50-42-14-6)45(37-11-3)53-46(38-12-4)48(51-43-15-7,52-44-16-8)40-36-34-32-30-28-26-24-22-20-18-10-2/h45-46H,9-44H2,1-8H3
InChIKeyJYQZTKHHUNAHHK-UHFFFAOYSA-N
MW755.31 g/mol
LogP15.84
Rot. Bonds44

About 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane

4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane (PubChem CID 175226132) has the molecular formula C48H98O5 and a molecular weight of 755.31 g/mol. Its IUPAC name is 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane.

Molecular Properties

Compound Name4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane
PubChem CID175226132
Molecular FormulaC48H98O5
Molecular Weight755.31 g/mol
Exact Mass754.74
IUPAC Name4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane
SMILESCCCCCCCCCCCCCC(OCCC)(OCCC)C(CCC)OC(CCC)C(CCCCCCCCCCCCC)(OCCC)OCCC
InChIInChI=1S/C48H98O5/c1-9-17-19-21-23-25-27-29-31-33-35-39-47(49-41-13-5,50-42-14-6)45(37-11-3)53-46(38-12-4)48(51-43-15-7,52-44-16-8)40-36-34-32-30-28-26-24-22-20-18-10-2/h45-46H,9-44H2,1-8H3
InChIKeyJYQZTKHHUNAHHK-UHFFFAOYSA-N
XLogP15.84
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.31
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane 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

3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane
CID 175225409
2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane
CID 175166358
10,10-dipropoxyicosane
CID 150666261
6,6-dipropoxydodecane
CID 89440027
2,2-dipropoxyoctane
CID 89440090
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
7,7-dimethoxy-8-methylhexadecane
CID 150332936
10,10-dimethoxy-9-methyloctacosane
CID 151883229
10,10-dimethoxy-9-methylhenicosane
CID 150642222
1,1,2,2-tetramethoxyoctane
CID 15697911
3,3-bis(2-methoxyethoxy)-4-propyldodecane
CID 151863987
1-butoxy-4-(2-propoxypropan-2-yl)dodecane
CID 151293545

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane?
The IUPAC name of 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane (CID 175226132) is 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane.
What is the SMILES notation for 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane?
The canonical SMILES for 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane is CCCCCCCCCCCCCC(OCCC)(OCCC)C(CCC)OC(CCC)C(CCCCCCCCCCCCC)(OCCC)OCCC.
What is the InChIKey of 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane?
The InChIKey is JYQZTKHHUNAHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H98O5/c1-9-17-19-21-23-25-27-29-31-33-35-39-47(49-41-13-5,50-42-14-6)45(37-11-3)53-46(38-12-4)48(51-43-15-7,52-44-16-8)40-36-34-32-30-28-26-24-22-20-18-10-2/h45-46H,9-44H2,1-8H3.
What are the key properties of 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane?
4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane has a molecular weight of 755.31 g/mol, XLogP of 15.84, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dipropoxyoctadecan-4-yloxy)-5,5-dipropoxyoctadecane is sourced from PubChem (CID 175226132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).