3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane

C49H110O3 — CID 158957880

IUPAC3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane
SMILESC.C.C.CCC(CC)(CC)CC.CCC(CC)(CC)COC(CC)(CC)OCC(CC)(CC)CC.CCC(CC)(CC)COCC(CC)(CC)CC
InChIInChI=1S/C21H44O2.C16H34O.C9H20.3CH4/c1-9-19(10-2,11-3)17-22-21(15-7,16-8)23-18-20(12-4,13-5)14-6;1-7-15(8-2,9-3)13-17-14-16(10-4,11-5)12-6;1-5-9(6-2,7-3)8-4;;;/h9-18H2,1-8H3;7-14H2,1-6H3;5-8H2,1-4H3;3*1H4
InChIKeyJMFYASKSKYDTPI-UHFFFAOYSA-N
MW747.42 g/mol
LogP17.93
Rot. Bonds28

About 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane

3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane (PubChem CID 158957880) has the molecular formula C49H110O3 and a molecular weight of 747.42 g/mol. Its IUPAC name is 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane.

Molecular Properties

Compound Name3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane
PubChem CID158957880
Molecular FormulaC49H110O3
Molecular Weight747.42 g/mol
Exact Mass746.85
IUPAC Name3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane
SMILESC.C.C.CCC(CC)(CC)CC.CCC(CC)(CC)COC(CC)(CC)OCC(CC)(CC)CC.CCC(CC)(CC)COCC(CC)(CC)CC
InChIInChI=1S/C21H44O2.C16H34O.C9H20.3CH4/c1-9-19(10-2,11-3)17-22-21(15-7,16-8)23-18-20(12-4,13-5)14-6;1-7-15(8-2,9-3)13-17-14-16(10-4,11-5)12-6;1-5-9(6-2,7-3)8-4;;;/h9-18H2,1-8H3;7-14H2,1-6H3;5-8H2,1-4H3;3*1H4
InChIKeyJMFYASKSKYDTPI-UHFFFAOYSA-N
XLogP17.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.42
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane 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-[[2-[[2-(2,2-diethylbutoxymethyl)-2-ethylbutoxy]methyl]-2-ethylbutoxy]methyl]-3-ethylpentane
CID 129159634
3-ethyl-3-(propoxymethyl)pentane
CID 21035931
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
2-[2-(2-aminoethoxymethyl)-2-[2,2-bis(2-aminoethoxymethyl)butoxymethyl]butoxy]ethanamine
CID 155605637
2,2-bis(hydroxymethoxymethyl)butoxymethanol
CID 126644173
CID 58841248
CID 58841248
2-[2-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[2,2-bis[2-(2-aminoethoxy)ethoxymethyl]butoxymethyl]butoxy]ethoxy]ethanamine
CID 176847062
1-[2-(2-aminopropoxymethyl)-2-[2,2-bis(2-aminopropoxymethyl)butoxymethyl]butoxy]propan-2-amine
CID 155605635
2-ethyl-2-(methoxymethoxymethyl)propane-1,3-diol
CID 15066032
1-bromo-2-(bromomethyl)-2-(ethoxymethyl)butane
CID 103985337
2-ethyl-2-(hydroxymethoxymethyl)propane-1,3-diol
CID 175057771
1-methoxy-2-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethyl]butane
CID 86682667

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane?
The IUPAC name of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane (CID 158957880) is 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane.
What is the SMILES notation for 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane?
The canonical SMILES for 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane is C.C.C.CCC(CC)(CC)CC.CCC(CC)(CC)COC(CC)(CC)OCC(CC)(CC)CC.CCC(CC)(CC)COCC(CC)(CC)CC.
What is the InChIKey of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane?
The InChIKey is JMFYASKSKYDTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2.C16H34O.C9H20.3CH4/c1-9-19(10-2,11-3)17-22-21(15-7,16-8)23-18-20(12-4,13-5)14-6;1-7-15(8-2,9-3)13-17-14-16(10-4,11-5)12-6;1-5-9(6-2,7-3)8-4;;;/h9-18H2,1-8H3;7-14H2,1-6H3;5-8H2,1-4H3;3*1H4.
What are the key properties of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane?
3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane has a molecular weight of 747.42 g/mol, XLogP of 17.93, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane is sourced from PubChem (CID 158957880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).