2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane

C55H116 — CID 158278227

IUPAC2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C12CC3(C(C)C)CC(C(C)C)(C1)CC(C(C)C)(C2)C3.CC(C)CC(CC(C)C)(CC(C)C)CC(C)C
InChIInChI=1S/C22H40.C17H36.4C4H10/c1-15(2)19-9-20(16(3)4)12-21(10-19,17(5)6)14-22(11-19,13-20)18(7)8;1-13(2)9-17(10-14(3)4,11-15(5)6)12-16(7)8;4*1-4(2)3/h15-18H,9-14H2,1-8H3;13-16H,9-12H2,1-8H3;4*4H,1-3H3
InChIKeyGJWOHXYYBPBQBF-UHFFFAOYSA-N
MW777.53 g/mol
LogP19.74
Rot. Bonds12

About 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane

2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane (PubChem CID 158278227) has the molecular formula C55H116 and a molecular weight of 777.53 g/mol. Its IUPAC name is 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane.

Molecular Properties

Compound Name2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane
PubChem CID158278227
Molecular FormulaC55H116
Molecular Weight777.53 g/mol
Exact Mass776.91
IUPAC Name2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C12CC3(C(C)C)CC(C(C)C)(C1)CC(C(C)C)(C2)C3.CC(C)CC(CC(C)C)(CC(C)C)CC(C)C
InChIInChI=1S/C22H40.C17H36.4C4H10/c1-15(2)19-9-20(16(3)4)12-21(10-19,17(5)6)14-22(11-19,13-20)18(7)8;1-13(2)9-17(10-14(3)4,11-15(5)6)12-16(7)8;4*1-4(2)3/h15-18H,9-14H2,1-8H3;13-16H,9-12H2,1-8H3;4*4H,1-3H3
InChIKeyGJWOHXYYBPBQBF-UHFFFAOYSA-N
XLogP19.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.53
LogP ≤ 519.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3,5,7-tetra(propan-2-yl)adamantane
CID 11381171
bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane
CID 159457084
1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanol
CID 176865139
1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanamine
CID 138747101
4,4-bis(bromomethyl)-2,6-dimethylheptane
CID 79453294
4-(2,2-dimethylpropyl)-2,2,6,6-tetramethyl-4-(2-methylpropyl)heptane
CID 167346782
2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane
CID 158412329
1-methyl-3-propan-2-ylbicyclo[1.1.0]butane
CID 123793807
tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane
CID 167580098
2,6-dimethyl-4,4-bis(2-methylpropyl)heptane-2,6-diol
CID 15152905
1-iodo-6-methyl-4,4-bis(2-methylpropyl)heptane
CID 141246232
4,4-diethyl-2,7-dimethyloctane
CID 57492571

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane?
The IUPAC name of 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane (CID 158278227) is 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane.
What is the SMILES notation for 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane?
The canonical SMILES for 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C12CC3(C(C)C)CC(C(C)C)(C1)CC(C(C)C)(C2)C3.CC(C)CC(CC(C)C)(CC(C)C)CC(C)C.
What is the InChIKey of 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane?
The InChIKey is GJWOHXYYBPBQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40.C17H36.4C4H10/c1-15(2)19-9-20(16(3)4)12-21(10-19,17(5)6)14-22(11-19,13-20)18(7)8;1-13(2)9-17(10-14(3)4,11-15(5)6)12-16(7)8;4*1-4(2)3/h15-18H,9-14H2,1-8H3;13-16H,9-12H2,1-8H3;4*4H,1-3H3.
What are the key properties of 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane?
2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane has a molecular weight of 777.53 g/mol, XLogP of 19.74, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane is sourced from PubChem (CID 158278227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).