tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane

C64H142 — CID 167580098

IUPACtris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane
SMILESC.C.C.C.CC(C)CCC(CCC(C)C)(CCC(C)C)CC(C)C.CC(C)CCC(CCC(C)C)(CCC(C)C)CC(C)C.CC(C)CCC(CCC(C)C)(CCC(C)C)CC(C)C
InChIInChI=1S/3C20H42.4CH4/c3*1-16(2)9-12-20(15-19(7)8,13-10-17(3)4)14-11-18(5)6;;;;/h3*16-19H,9-15H2,1-8H3;4*1H4
InChIKeyHBLXPJFGHIYHTK-UHFFFAOYSA-N
MW911.84 g/mol
LogP24.53
Rot. Bonds33

About tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane

tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane (PubChem CID 167580098) has the molecular formula C64H142 and a molecular weight of 911.84 g/mol. Its IUPAC name is tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane.

Molecular Properties

Compound Nametris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane
PubChem CID167580098
Molecular FormulaC64H142
Molecular Weight911.84 g/mol
Exact Mass911.11
IUPAC Nametris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane
SMILESC.C.C.C.CC(C)CCC(CCC(C)C)(CCC(C)C)CC(C)C.CC(C)CCC(CCC(C)C)(CCC(C)C)CC(C)C.CC(C)CCC(CCC(C)C)(CCC(C)C)CC(C)C
InChIInChI=1S/3C20H42.4CH4/c3*1-16(2)9-12-20(15-19(7)8,13-10-17(3)4)14-11-18(5)6;;;;/h3*16-19H,9-15H2,1-8H3;4*1H4
InChIKeyHBLXPJFGHIYHTK-UHFFFAOYSA-N
XLogP24.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.84
LogP ≤ 524.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane
CID 158412329
4,4-diethyl-2,7-dimethyloctane
CID 57492571
bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane
CID 159457084
5-(3,3-dimethylbutyl)-2,2,8,8-tetramethyl-5-(3-methylbutyl)nonane
CID 167654054
2,4,5,5,8-pentamethyl-4-(2-methylpropyl)nonane
CID 123624473
2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol
CID 106459753
4,4-bis(bromomethyl)-2,6-dimethylheptane
CID 79453294
ethane;1,1,1-trifluoro-4-methylpentane
CID 142517870
1-iodo-6-methyl-4,4-bis(2-methylpropyl)heptane
CID 141246232
3,3,6-trimethylhept-1-yne
CID 54515763
2-(3-methylbutyl)-2-pentylpropane-1,3-diol
CID 165147923
4-(2,2-dimethylpropyl)-2,2,6,6-tetramethyl-4-(2-methylpropyl)heptane
CID 167346782

Frequently Asked Questions

What is the IUPAC name of tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane?
The IUPAC name of tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane (CID 167580098) is tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane.
What is the SMILES notation for tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane?
The canonical SMILES for tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane is C.C.C.C.CC(C)CCC(CCC(C)C)(CCC(C)C)CC(C)C.CC(C)CCC(CCC(C)C)(CCC(C)C)CC(C)C.CC(C)CCC(CCC(C)C)(CCC(C)C)CC(C)C.
What is the InChIKey of tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane?
The InChIKey is HBLXPJFGHIYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H42.4CH4/c3*1-16(2)9-12-20(15-19(7)8,13-10-17(3)4)14-11-18(5)6;;;;/h3*16-19H,9-15H2,1-8H3;4*1H4.
What are the key properties of tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane?
tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane has a molecular weight of 911.84 g/mol, XLogP of 24.53, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane is sourced from PubChem (CID 167580098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).