1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol

C41H84O7 — CID 123567720

IUPAC1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)OCC(COC(C)(C)CC(C)(C)C)OCC(O)COC(COC(C)(C)CC(C)(C)C)COC(C)(C)CC(C)(C)C
InChIInChI=1S/C41H84O7/c1-34(2,3)27-38(13,14)45-23-32(24-46-39(15,16)28-35(4,5)6)43-21-31(42)22-44-33(25-47-40(17,18)29-36(7,8)9)26-48-41(19,20)30-37(10,11)12/h31-33,42H,21-30H2,1-20H3
InChIKeyFUXYJLUDNNFGSO-UHFFFAOYSA-N
MW689.12 g/mol
LogP10.04
Rot. Bonds22

About 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol

1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol (PubChem CID 123567720) has the molecular formula C41H84O7 and a molecular weight of 689.12 g/mol. Its IUPAC name is 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol
PubChem CID123567720
Molecular FormulaC41H84O7
Molecular Weight689.12 g/mol
Exact Mass688.62
IUPAC Name1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)OCC(COC(C)(C)CC(C)(C)C)OCC(O)COC(COC(C)(C)CC(C)(C)C)COC(C)(C)CC(C)(C)C
InChIInChI=1S/C41H84O7/c1-34(2,3)27-38(13,14)45-23-32(24-46-39(15,16)28-35(4,5)6)43-21-31(42)22-44-33(25-47-40(17,18)29-36(7,8)9)26-48-41(19,20)30-37(10,11)12/h31-33,42H,21-30H2,1-20H3
InChIKeyFUXYJLUDNNFGSO-UHFFFAOYSA-N
XLogP10.04
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.12
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol with MolForge

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Related Compounds

1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-ol
CID 71445138
1-[1,3-bis(2-methoxyethoxy)propan-2-yloxy]-3-(2-methoxyethoxy)propan-2-ol
CID 132556170
1-[2,3-bis(2-hydroxybutoxy)propoxy]butan-2-ol
CID 22947936
3-[3-[2-hydroxy-3-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropoxy]-3-methylbutoxy]-3-methylbutan-1-ol
CID 121265139
2-[3-[1-(carboxymethoxy)-3-[1-(carboxymethoxy)-3-[1-(carboxymethoxy)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-[3-(carboxymethoxy)-2-[2-[2-[2-[2-(2-hydroxy-3-phenoxypropoxy)-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]propoxy]propoxy]acetic acid
CID 87269306
3-[3-[3-[2-[2,3-bis[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]-3-[1-(2,3-dihydroxypropoxy)-3-[1-(2,3-dihydroxypropoxy)-3-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]propoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 58807552
2,2,4-trimethyl-4-prop-2-enoxypentane
CID 118027020
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]butan-2-ol
CID 134453133
2-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-3-propan-2-yloxypropoxy]-2-methylpropan-1-ol
CID 155239977
2-[2,3-di(propan-2-yloxy)propoxy]-2-methylpropan-1-ol
CID 155007272
1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol
CID 139970467

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol?
The IUPAC name of 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol (CID 123567720) is 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol?
The canonical SMILES for 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol is CC(C)(C)CC(C)(C)OCC(COC(C)(C)CC(C)(C)C)OCC(O)COC(COC(C)(C)CC(C)(C)C)COC(C)(C)CC(C)(C)C.
What is the InChIKey of 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol?
The InChIKey is FUXYJLUDNNFGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84O7/c1-34(2,3)27-38(13,14)45-23-32(24-46-39(15,16)28-35(4,5)6)43-21-31(42)22-44-33(25-47-40(17,18)29-36(7,8)9)26-48-41(19,20)30-37(10,11)12/h31-33,42H,21-30H2,1-20H3.
What are the key properties of 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol?
1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol has a molecular weight of 689.12 g/mol, XLogP of 10.04, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol is sourced from PubChem (CID 123567720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).