cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol

C31H52O2S — CID 143097048

IUPACcyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol
SMILESC1CCCCC1.CC.CO.Cc1cc2sc(C)c(/C=C\C(C)C)c2cc1OCC1CCCCC1
InChIInChI=1S/C22H30OS.C6H12.C2H6.CH4O/c1-15(2)10-11-19-17(4)24-22-12-16(3)21(13-20(19)22)23-14-18-8-6-5-7-9-18;1-2-4-6-5-3-1;2*1-2/h10-13,15,18H,5-9,14H2,1-4H3;1-6H2;1-2H3;2H,1H3/b11-10-;;;
InChIKeyAENMDOKOIAKMPG-RVVQQURLSA-N
MW488.82 g/mol
LogP10.12
Rot. Bonds5

About cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol

cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol (PubChem CID 143097048) has the molecular formula C31H52O2S and a molecular weight of 488.82 g/mol. Its IUPAC name is cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol.

Molecular Properties

Compound Namecyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol
PubChem CID143097048
Molecular FormulaC31H52O2S
Molecular Weight488.82 g/mol
Exact Mass488.37
IUPAC Namecyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol
SMILESC1CCCCC1.CC.CO.Cc1cc2sc(C)c(/C=C\C(C)C)c2cc1OCC1CCCCC1
InChIInChI=1S/C22H30OS.C6H12.C2H6.CH4O/c1-15(2)10-11-19-17(4)24-22-12-16(3)21(13-20(19)22)23-14-18-8-6-5-7-9-18;1-2-4-6-5-3-1;2*1-2/h10-13,15,18H,5-9,14H2,1-4H3;1-6H2;1-2H3;2H,1H3/b11-10-;;;
InChIKeyAENMDOKOIAKMPG-RVVQQURLSA-N
XLogP10.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.82
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol?
The IUPAC name of cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol (CID 143097048) is cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol.
What is the SMILES notation for cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol?
The canonical SMILES for cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol is C1CCCCC1.CC.CO.Cc1cc2sc(C)c(/C=C\C(C)C)c2cc1OCC1CCCCC1.
What is the InChIKey of cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol?
The InChIKey is AENMDOKOIAKMPG-RVVQQURLSA-N. The full InChI is InChI=1S/C22H30OS.C6H12.C2H6.CH4O/c1-15(2)10-11-19-17(4)24-22-12-16(3)21(13-20(19)22)23-14-18-8-6-5-7-9-18;1-2-4-6-5-3-1;2*1-2/h10-13,15,18H,5-9,14H2,1-4H3;1-6H2;1-2H3;2H,1H3/b11-10-;;;.
What are the key properties of cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol?
cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol has a molecular weight of 488.82 g/mol, XLogP of 10.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol is sourced from PubChem (CID 143097048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).