[4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate

C40H72O6 — CID 123875162

IUPAC[4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate
SMILESCC(C)C(C)C(=O)OCC1CCCC(COC(C)(C)C(C)(C)C(=O)OC2CCC(C(C)(C)C3CCC(OC(C)(C)C)CC3)CC2)C1
InChIInChI=1S/C40H72O6/c1-27(2)28(3)35(41)43-25-29-14-13-15-30(24-29)26-44-40(11,12)39(9,10)36(42)45-33-20-16-31(17-21-33)38(7,8)32-18-22-34(23-19-32)46-37(4,5)6/h27-34H,13-26H2,1-12H3
InChIKeyNDYYBZXEMJFPIE-UHFFFAOYSA-N
MW649.01 g/mol
LogP9.95
Rot. Bonds13

About [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate

[4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate (PubChem CID 123875162) has the molecular formula C40H72O6 and a molecular weight of 649.01 g/mol. Its IUPAC name is [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate.

Molecular Properties

Compound Name[4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate
PubChem CID123875162
Molecular FormulaC40H72O6
Molecular Weight649.01 g/mol
Exact Mass648.53
IUPAC Name[4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate
SMILESCC(C)C(C)C(=O)OCC1CCCC(COC(C)(C)C(C)(C)C(=O)OC2CCC(C(C)(C)C3CCC(OC(C)(C)C)CC3)CC2)C1
InChIInChI=1S/C40H72O6/c1-27(2)28(3)35(41)43-25-29-14-13-15-30(24-29)26-44-40(11,12)39(9,10)36(42)45-33-20-16-31(17-21-33)38(7,8)32-18-22-34(23-19-32)46-37(4,5)6/h27-34H,13-26H2,1-12H3
InChIKeyNDYYBZXEMJFPIE-UHFFFAOYSA-N
XLogP9.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.01
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate?
The IUPAC name of [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate (CID 123875162) is [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate.
What is the SMILES notation for [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate?
The canonical SMILES for [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate is CC(C)C(C)C(=O)OCC1CCCC(COC(C)(C)C(C)(C)C(=O)OC2CCC(C(C)(C)C3CCC(OC(C)(C)C)CC3)CC2)C1.
What is the InChIKey of [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate?
The InChIKey is NDYYBZXEMJFPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O6/c1-27(2)28(3)35(41)43-25-29-14-13-15-30(24-29)26-44-40(11,12)39(9,10)36(42)45-33-20-16-31(17-21-33)38(7,8)32-18-22-34(23-19-32)46-37(4,5)6/h27-34H,13-26H2,1-12H3.
What are the key properties of [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate?
[4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate has a molecular weight of 649.01 g/mol, XLogP of 9.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate is sourced from PubChem (CID 123875162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).