4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane

C36H62 — CID 159252719

IUPAC4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane
SMILESCC1C(C)C2CC1C1C2C2CC1C(C)(C)C2(C)C.CCCC1CC(C)C2C1C1CC2C(C)(C)C1(C)C
InChIInChI=1S/C18H30.C18H32/c1-9-10(2)12-7-11(9)15-13-8-14(16(12)15)18(5,6)17(13,3)4;1-7-8-12-9-11(2)15-13-10-14(16(12)15)18(5,6)17(13,3)4/h9-16H,7-8H2,1-6H3;11-16H,7-10H2,1-6H3
InChIKeyKVMUQJQHSAAYBU-UHFFFAOYSA-N
MW494.89 g/mol
LogP10.22
Rot. Bonds2

About 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane

4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane (PubChem CID 159252719) has the molecular formula C36H62 and a molecular weight of 494.89 g/mol. Its IUPAC name is 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane
PubChem CID159252719
Molecular FormulaC36H62
Molecular Weight494.89 g/mol
Exact Mass494.49
IUPAC Name4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane
SMILESCC1C(C)C2CC1C1C2C2CC1C(C)(C)C2(C)C.CCCC1CC(C)C2C1C1CC2C(C)(C)C1(C)C
InChIInChI=1S/C18H30.C18H32/c1-9-10(2)12-7-11(9)15-13-8-14(16(12)15)18(5,6)17(13,3)4;1-7-8-12-9-11(2)15-13-10-14(16(12)15)18(5,6)17(13,3)4/h9-16H,7-8H2,1-6H3;11-16H,7-10H2,1-6H3
InChIKeyKVMUQJQHSAAYBU-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;methane
CID 160997300
2,6-dimethyl-4-propylbicyclo[3.1.0]hexane
CID 123147574
3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)
CID 158592566
2,5-dimethyl-3-propylbicyclo[2.2.0]hexane
CID 91214227
(3,8-dimethyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methanol
CID 20661456
2-methyl-6-propylbicyclo[2.2.0]hexane
CID 123694094
3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid
CID 20622006
1,2,4,5,6,7-hexamethyl-3-propyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene
CID 59116018
4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 59872456
1,2,4-trimethyl-5-propylcyclohexane
CID 20777497
3-methyl-2,4-dipropylbicyclo[3.1.0]hexane
CID 21354381
ethene;1,2,3-trimethyl-4-propylcyclopentane
CID 162276276

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane?
The IUPAC name of 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane (CID 159252719) is 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane?
The canonical SMILES for 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane is CC1C(C)C2CC1C1C2C2CC1C(C)(C)C2(C)C.CCCC1CC(C)C2C1C1CC2C(C)(C)C1(C)C.
What is the InChIKey of 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane?
The InChIKey is KVMUQJQHSAAYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C18H32/c1-9-10(2)12-7-11(9)15-13-8-14(16(12)15)18(5,6)17(13,3)4;1-7-8-12-9-11(2)15-13-10-14(16(12)15)18(5,6)17(13,3)4/h9-16H,7-8H2,1-6H3;11-16H,7-10H2,1-6H3.
What are the key properties of 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane?
4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane has a molecular weight of 494.89 g/mol, XLogP of 10.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 159252719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).