cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane

C33H58 — CID 159134551

IUPACcumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane
SMILESCC(C)c1ccccc1.CC1CC(C)C(C)CC1C.CC1CC2C3CCC(C3)C2C1.CCC
InChIInChI=1S/C11H18.C10H20.C9H12.C3H8/c1-7-4-10-8-2-3-9(6-8)11(10)5-7;1-7-5-9(3)10(4)6-8(7)2;1-8(2)9-6-4-3-5-7-9;1-3-2/h7-11H,2-6H2,1H3;7-10H,5-6H2,1-4H3;3-8H,1-2H3;3H2,1-2H3
InChIKeyKHHYPLSJIRJPFU-UHFFFAOYSA-N
MW454.83 g/mol
LogP10.63
Rot. Bonds1

About cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane

cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane (PubChem CID 159134551) has the molecular formula C33H58 and a molecular weight of 454.83 g/mol. Its IUPAC name is cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane.

Molecular Properties

Compound Namecumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane
PubChem CID159134551
Molecular FormulaC33H58
Molecular Weight454.83 g/mol
Exact Mass454.45
IUPAC Namecumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane
SMILESCC(C)c1ccccc1.CC1CC(C)C(C)CC1C.CC1CC2C3CCC(C3)C2C1.CCC
InChIInChI=1S/C11H18.C10H20.C9H12.C3H8/c1-7-4-10-8-2-3-9(6-8)11(10)5-7;1-7-5-9(3)10(4)6-8(7)2;1-8(2)9-6-4-3-5-7-9;1-3-2/h7-11H,2-6H2,1H3;7-10H,5-6H2,1-4H3;3-8H,1-2H3;3H2,1-2H3
InChIKeyKHHYPLSJIRJPFU-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane?
The IUPAC name of cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane (CID 159134551) is cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane.
What is the SMILES notation for cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane?
The canonical SMILES for cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane is CC(C)c1ccccc1.CC1CC(C)C(C)CC1C.CC1CC2C3CCC(C3)C2C1.CCC.
What is the InChIKey of cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane?
The InChIKey is KHHYPLSJIRJPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18.C10H20.C9H12.C3H8/c1-7-4-10-8-2-3-9(6-8)11(10)5-7;1-7-5-9(3)10(4)6-8(7)2;1-8(2)9-6-4-3-5-7-9;1-3-2/h7-11H,2-6H2,1H3;7-10H,5-6H2,1-4H3;3-8H,1-2H3;3H2,1-2H3.
What are the key properties of cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane?
cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane has a molecular weight of 454.83 g/mol, XLogP of 10.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane is sourced from PubChem (CID 159134551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).