1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol

C39H68O4 — CID 66738610

IUPAC1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol
SMILESCC(C)(C1CCC(C2(O)CCCCC2)(C2(O)CCCCC2)CC1)C1CCC(C2(O)CCCCC2)(C2(O)CCCCC2)CC1
InChIInChI=1S/C39H68O4/c1-33(2,31-15-27-34(28-16-31,36(40)19-7-3-8-20-36)37(41)21-9-4-10-22-37)32-17-29-35(30-18-32,38(42)23-11-5-12-24-38)39(43)25-13-6-14-26-39/h31-32,40-43H,3-30H2,1-2H3
InChIKeyJMMBFJNESOQTMN-UHFFFAOYSA-N
MW600.97 g/mol
LogP9.15
Rot. Bonds6

About 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol

1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol (PubChem CID 66738610) has the molecular formula C39H68O4 and a molecular weight of 600.97 g/mol. Its IUPAC name is 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol
PubChem CID66738610
Molecular FormulaC39H68O4
Molecular Weight600.97 g/mol
Exact Mass600.51
IUPAC Name1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol
SMILESCC(C)(C1CCC(C2(O)CCCCC2)(C2(O)CCCCC2)CC1)C1CCC(C2(O)CCCCC2)(C2(O)CCCCC2)CC1
InChIInChI=1S/C39H68O4/c1-33(2,31-15-27-34(28-16-31,36(40)19-7-3-8-20-36)37(41)21-9-4-10-22-37)32-17-29-35(30-18-32,38(42)23-11-5-12-24-38)39(43)25-13-6-14-26-39/h31-32,40-43H,3-30H2,1-2H3
InChIKeyJMMBFJNESOQTMN-UHFFFAOYSA-N
XLogP9.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol?
The IUPAC name of 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol (CID 66738610) is 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol?
The canonical SMILES for 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol is CC(C)(C1CCC(C2(O)CCCCC2)(C2(O)CCCCC2)CC1)C1CCC(C2(O)CCCCC2)(C2(O)CCCCC2)CC1.
What is the InChIKey of 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol?
The InChIKey is JMMBFJNESOQTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O4/c1-33(2,31-15-27-34(28-16-31,36(40)19-7-3-8-20-36)37(41)21-9-4-10-22-37)32-17-29-35(30-18-32,38(42)23-11-5-12-24-38)39(43)25-13-6-14-26-39/h31-32,40-43H,3-30H2,1-2H3.
What are the key properties of 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol?
1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol has a molecular weight of 600.97 g/mol, XLogP of 9.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4,4-bis(1-hydroxycyclohexyl)cyclohexyl]propan-2-yl]-1-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-ol is sourced from PubChem (CID 66738610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).