4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane

C49H76 — CID 163447106

IUPAC4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane
SMILESC.[2H]C1(c2ccc(C)c(C)c2)CC(C)(C)CC(C)(C)C1.[2H]C1(c2ccc(C)c(C)c2)CCC(C)(C)CC1.[2H]C1(c2ccc(C)c(C)c2)CCCCC1
InChIInChI=1S/C18H28.C16H24.C14H20.CH4/c1-13-7-8-15(9-14(13)2)16-10-17(3,4)12-18(5,6)11-16;1-12-5-6-15(11-13(12)2)14-7-9-16(3,4)10-8-14;1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13;/h7-9,16H,10-12H2,1-6H3;5-6,11,14H,7-10H2,1-4H3;8-10,13H,3-7H2,1-2H3;1H4/i16D;14D;13D;
InChIKeyBDLHQKQDQWUCQI-PLGRBPNZSA-N
MW668.17 g/mol
LogP15.60
Rot. Bonds3

About 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane

4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane (PubChem CID 163447106) has the molecular formula C49H76 and a molecular weight of 668.17 g/mol. Its IUPAC name is 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane.

Molecular Properties

Compound Name4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane
PubChem CID163447106
Molecular FormulaC49H76
Molecular Weight668.17 g/mol
Exact Mass667.61
IUPAC Name4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane
SMILESC.[2H]C1(c2ccc(C)c(C)c2)CC(C)(C)CC(C)(C)C1.[2H]C1(c2ccc(C)c(C)c2)CCC(C)(C)CC1.[2H]C1(c2ccc(C)c(C)c2)CCCCC1
InChIInChI=1S/C18H28.C16H24.C14H20.CH4/c1-13-7-8-15(9-14(13)2)16-10-17(3,4)12-18(5,6)11-16;1-12-5-6-15(11-13(12)2)14-7-9-16(3,4)10-8-14;1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13;/h7-9,16H,10-12H2,1-6H3;5-6,11,14H,7-10H2,1-4H3;8-10,13H,3-7H2,1-2H3;1H4/i16D;14D;13D;
InChIKeyBDLHQKQDQWUCQI-PLGRBPNZSA-N
XLogP15.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.17
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane?
The IUPAC name of 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane (CID 163447106) is 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane.
What is the SMILES notation for 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane?
The canonical SMILES for 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane is C.[2H]C1(c2ccc(C)c(C)c2)CC(C)(C)CC(C)(C)C1.[2H]C1(c2ccc(C)c(C)c2)CCC(C)(C)CC1.[2H]C1(c2ccc(C)c(C)c2)CCCCC1.
What is the InChIKey of 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane?
The InChIKey is BDLHQKQDQWUCQI-PLGRBPNZSA-N. The full InChI is InChI=1S/C18H28.C16H24.C14H20.CH4/c1-13-7-8-15(9-14(13)2)16-10-17(3,4)12-18(5,6)11-16;1-12-5-6-15(11-13(12)2)14-7-9-16(3,4)10-8-14;1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13;/h7-9,16H,10-12H2,1-6H3;5-6,11,14H,7-10H2,1-4H3;8-10,13H,3-7H2,1-2H3;1H4/i16D;14D;13D;.
What are the key properties of 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane?
4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane has a molecular weight of 668.17 g/mol, XLogP of 15.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-deuteriocyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-4,4-dimethylcyclohexyl)-1,2-dimethylbenzene;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-1,2-dimethylbenzene;methane is sourced from PubChem (CID 163447106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).