1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)

C79H124O14 — CID 91438737

IUPAC1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCOC2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OCOC2C3CC4CC(C3)CC2C4)cc1.CCOCOCC(COCOCC)(COCOCC)COCOCC
InChIInChI=1S/2C21H30O2.C17H36O8.2C10H14O/c2*1-3-14(2)17-4-6-20(7-5-17)22-13-23-21-18-9-15-8-16(11-18)12-19(21)10-15;1-5-18-13-22-9-17(10-23-14-19-6-2,11-24-15-20-7-3)12-25-16-21-8-4;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*4-7,14-16,18-19,21H,3,8-13H2,1-2H3;5-16H2,1-4H3;2*4-8,11H,3H2,1-2H3
InChIKeyVRWJLRNDODYSCB-UHFFFAOYSA-N
MW1297.85 g/mol
LogP18.58
Rot. Bonds36

About 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)

1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane) (PubChem CID 91438737) has the molecular formula C79H124O14 and a molecular weight of 1297.85 g/mol. Its IUPAC name is 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane).

Molecular Properties

Compound Name1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)
PubChem CID91438737
Molecular FormulaC79H124O14
Molecular Weight1297.85 g/mol
Exact Mass1296.90
IUPAC Name1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCOC2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OCOC2C3CC4CC(C3)CC2C4)cc1.CCOCOCC(COCOCC)(COCOCC)COCOCC
InChIInChI=1S/2C21H30O2.C17H36O8.2C10H14O/c2*1-3-14(2)17-4-6-20(7-5-17)22-13-23-21-18-9-15-8-16(11-18)12-19(21)10-15;1-5-18-13-22-9-17(10-23-14-19-6-2,11-24-15-20-7-3)12-25-16-21-8-4;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*4-7,14-16,18-19,21H,3,8-13H2,1-2H3;5-16H2,1-4H3;2*4-8,11H,3H2,1-2H3
InChIKeyVRWJLRNDODYSCB-UHFFFAOYSA-N
XLogP18.58
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.85
LogP ≤ 518.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane) 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

2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
CID 123587684
4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene
CID 160596052
2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane
CID 118649878
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene
CID 162232854
1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
CID 91131838
(4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 90208533
4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 162122296
1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
1-butan-2-yl-4-(2-cyclohexylethoxymethoxy)benzene;1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;1-butan-2-yl-4-[2-(4-cyclohexylphenyl)ethoxymethoxy]benzene;1-butan-2-yl-4-(methoxymethoxy)benzene;2-[(4-butan-2-ylphenoxy)methoxy]adamantane
CID 161125501
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
CID 159180214

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)?
The IUPAC name of 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane) (CID 91438737) is 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane).
What is the SMILES notation for 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)?
The canonical SMILES for 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane) is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCOC2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OCOC2C3CC4CC(C3)CC2C4)cc1.CCOCOCC(COCOCC)(COCOCC)COCOCC.
What is the InChIKey of 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)?
The InChIKey is VRWJLRNDODYSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H30O2.C17H36O8.2C10H14O/c2*1-3-14(2)17-4-6-20(7-5-17)22-13-23-21-18-9-15-8-16(11-18)12-19(21)10-15;1-5-18-13-22-9-17(10-23-14-19-6-2,11-24-15-20-7-3)12-25-16-21-8-4;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*4-7,14-16,18-19,21H,3,8-13H2,1-2H3;5-16H2,1-4H3;2*4-8,11H,3H2,1-2H3.
What are the key properties of 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)?
1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane) has a molecular weight of 1297.85 g/mol, XLogP of 18.58, 36 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane) is sourced from PubChem (CID 91438737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).