cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol

C22H40O — CID 18640315

IUPACcis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol
SMILESCCCCC1CCC(C2CCC([C@H]3CCC[C@@H](O)C3)CC2)CC1
InChIInChI=1S/C22H40O/c1-2-3-5-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-6-4-7-22(23)16-21/h17-23H,2-16H2,1H3/t17?,18?,19?,20?,21-,22+/m0/s1
InChIKeyJQWYPKDEBJOVKM-YYYKGONBSA-N
MW320.56 g/mol
LogP6.34
Rot. Bonds5

About cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol

cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol (PubChem CID 18640315) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol
PubChem CID18640315
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Namecis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol
SMILESCCCCC1CCC(C2CCC([C@H]3CCC[C@@H](O)C3)CC2)CC1
InChIInChI=1S/C22H40O/c1-2-3-5-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-6-4-7-22(23)16-21/h17-23H,2-16H2,1H3/t17?,18?,19?,20?,21-,22+/m0/s1
InChIKeyJQWYPKDEBJOVKM-YYYKGONBSA-N
XLogP6.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol (CID 18640315) is cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol is CCCCC1CCC(C2CCC([C@H]3CCC[C@@H](O)C3)CC2)CC1.
What is the InChIKey of cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol?
The InChIKey is JQWYPKDEBJOVKM-YYYKGONBSA-N. The full InChI is InChI=1S/C22H40O/c1-2-3-5-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-6-4-7-22(23)16-21/h17-23H,2-16H2,1H3/t17?,18?,19?,20?,21-,22+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol?
cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol has a molecular weight of 320.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexan-1-ol is sourced from PubChem (CID 18640315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).