2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene

C31H46O2 — CID 139394289

IUPAC2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene
SMILESCCC(C)(C)Oc1ccc(C2(c3ccc(OC(C)(CC)CC)c(C)c3)CCCCC2)cc1C
InChIInChI=1S/C31H46O2/c1-9-29(6,7)32-27-17-15-25(21-23(27)4)31(19-13-12-14-20-31)26-16-18-28(24(5)22-26)33-30(8,10-2)11-3/h15-18,21-22H,9-14,19-20H2,1-8H3
InChIKeyDDHZHXYRCULBGN-UHFFFAOYSA-N
MW450.71 g/mol
LogP9.08
Rot. Bonds9

About 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene

2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene (PubChem CID 139394289) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene
PubChem CID139394289
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene
SMILESCCC(C)(C)Oc1ccc(C2(c3ccc(OC(C)(CC)CC)c(C)c3)CCCCC2)cc1C
InChIInChI=1S/C31H46O2/c1-9-29(6,7)32-27-17-15-25(21-23(27)4)31(19-13-12-14-20-31)26-16-18-28(24(5)22-26)33-30(8,10-2)11-3/h15-18,21-22H,9-14,19-20H2,1-8H3
InChIKeyDDHZHXYRCULBGN-UHFFFAOYSA-N
XLogP9.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene?
The IUPAC name of 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene (CID 139394289) is 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene.
What is the SMILES notation for 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene?
The canonical SMILES for 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene is CCC(C)(C)Oc1ccc(C2(c3ccc(OC(C)(CC)CC)c(C)c3)CCCCC2)cc1C.
What is the InChIKey of 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene?
The InChIKey is DDHZHXYRCULBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O2/c1-9-29(6,7)32-27-17-15-25(21-23(27)4)31(19-13-12-14-20-31)26-16-18-28(24(5)22-26)33-30(8,10-2)11-3/h15-18,21-22H,9-14,19-20H2,1-8H3.
What are the key properties of 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene?
2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene has a molecular weight of 450.71 g/mol, XLogP of 9.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene is sourced from PubChem (CID 139394289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).