2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate

C63H125AlO — CID 163435856

IUPAC2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate
SMILESC=C(C)C.C=CC(C)CCC=C(C)C.CC(C)=CCCC(C)CC[Al](CCC(C)CCC=C(C)C)CCC(C)CCC=C(C)C.CC(C)CCCC(C)C.CCC(C)CCC=C(C)C.O
InChIInChI=1S/C10H20.3C10H19.C10H18.C9H20.C4H8.Al.H2O/c5*1-5-10(4)8-6-7-9(2)3;1-8(2)6-5-7-9(3)4;1-4(2)3;;/h7,10H,5-6,8H2,1-4H3;3*7,10H,1,5-6,8H2,2-4H3;5,7,10H,1,6,8H2,2-4H3;8-9H,5-7H2,1-4H3;1H2,2-3H3;;1H2
InChIKeyUSZDPKJZUJXITN-UHFFFAOYSA-N
MW925.67 g/mol
LogP22.36
Rot. Bonds30

About 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate

2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate (PubChem CID 163435856) has the molecular formula C63H125AlO and a molecular weight of 925.67 g/mol. Its IUPAC name is 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate.

Molecular Properties

Compound Name2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate
PubChem CID163435856
Molecular FormulaC63H125AlO
Molecular Weight925.67 g/mol
Exact Mass924.95
IUPAC Name2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate
SMILESC=C(C)C.C=CC(C)CCC=C(C)C.CC(C)=CCCC(C)CC[Al](CCC(C)CCC=C(C)C)CCC(C)CCC=C(C)C.CC(C)CCCC(C)C.CCC(C)CCC=C(C)C.O
InChIInChI=1S/C10H20.3C10H19.C10H18.C9H20.C4H8.Al.H2O/c5*1-5-10(4)8-6-7-9(2)3;1-8(2)6-5-7-9(3)4;1-4(2)3;;/h7,10H,5-6,8H2,1-4H3;3*7,10H,1,5-6,8H2,2-4H3;5,7,10H,1,6,8H2,2-4H3;8-9H,5-7H2,1-4H3;1H2,2-3H3;;1H2
InChIKeyUSZDPKJZUJXITN-UHFFFAOYSA-N
XLogP22.36
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.67
LogP ≤ 522.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate with MolForge

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Related Compounds

2,6,10-trimethylundec-2-ene
CID 14805750
2,6-dimethyl-10-(trideuteriomethyl)dodec-2-ene
CID 11252860
2,6,10,13-tetramethyltetradec-2-ene
CID 58292520
(3R,7S)-3,7,11-trimethyldodec-1-ene
CID 25113592
5,9-dimethyldeca-1,8-diene
CID 12578605
ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene
CID 176715177
(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;(6E)-7,11-dimethyl-3-methylidenedodeca-1,6-diene;(3E)-3,7,11-trimethyldodeca-1,3,10-triene;(3E,6E)-3,7,11-trimethyldodeca-1,3,6-triene;(5E,10E)-2,6,10-trimethyldodeca-2,5,10-triene;(6E)-3,7,11-trimethyldodeca-1,6,10-triene;(6E,9E)-2,6,10-trimethyldodeca-2,6,9-triene;(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
CID 161488636
3,7,11,15-tetramethylhexadeca-1,3-dien-1-ol
CID 71372083
3,7-dimethylocta-1,6-diene;(6E)-2,6-dimethylocta-2,6-diene
CID 165013974
1-chloro-3,7-dimethyloctane;8-chloro-2,6-dimethyloct-2-ene;molecular hydrogen;nickel;zinc
CID 157230765
2,6,10,14,18,22,26-heptamethyloctacosane
CID 6428605
(6S)-8-bromo-2,6-dimethyloct-2-ene
CID 10900106

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate?
The IUPAC name of 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate (CID 163435856) is 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate.
What is the SMILES notation for 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate?
The canonical SMILES for 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate is C=C(C)C.C=CC(C)CCC=C(C)C.CC(C)=CCCC(C)CC[Al](CCC(C)CCC=C(C)C)CCC(C)CCC=C(C)C.CC(C)CCCC(C)C.CCC(C)CCC=C(C)C.O.
What is the InChIKey of 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate?
The InChIKey is USZDPKJZUJXITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.3C10H19.C10H18.C9H20.C4H8.Al.H2O/c5*1-5-10(4)8-6-7-9(2)3;1-8(2)6-5-7-9(3)4;1-4(2)3;;/h7,10H,5-6,8H2,1-4H3;3*7,10H,1,5-6,8H2,2-4H3;5,7,10H,1,6,8H2,2-4H3;8-9H,5-7H2,1-4H3;1H2,2-3H3;;1H2.
What are the key properties of 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate?
2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate has a molecular weight of 925.67 g/mol, XLogP of 22.36, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane;3,7-dimethylocta-1,6-diene;2,6-dimethyloct-2-ene;2-methylprop-1-ene;tris(3,7-dimethyloct-6-enyl)alumane;hydrate is sourced from PubChem (CID 163435856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).