2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane

C79H158O4 — CID 158745038

IUPAC2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane
SMILESCC(C)/C=C/C(C)C.CC(C)/C=C\C(C)C.CC(C)C12CCC(C(C)C)(CC1)CC2.CC(C)C12CCC(C(C)C)(CC1)OC2.CC(C)C12CCC(C(C)C)(CC1)OC2.CC(C)CCC(C)C.CC(C)COC(C)C.CC(C)COCC(C)C
InChIInChI=1S/C14H26.2C13H24O.C8H18O.C8H18.2C8H16.C7H16O/c1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;2*1-10(2)12-5-7-13(8-6-12,11(3)4)14-9-12;1-7(2)5-9-6-8(3)4;3*1-7(2)5-6-8(3)4;1-6(2)5-8-7(3)4/h11-12H,5-10H2,1-4H3;2*10-11H,5-9H2,1-4H3;7-8H,5-6H2,1-4H3;7-8H,5-6H2,1-4H3;2*5-8H,1-4H3;6-7H,5H2,1-4H3/b;;;;;6-5+;6-5-;
InChIKeyIMTZDGOFGREAIX-GLPZBUHUSA-N
MW1172.13 g/mol
LogP25.06
Rot. Bonds20

About 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane

2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane (PubChem CID 158745038) has the molecular formula C79H158O4 and a molecular weight of 1172.13 g/mol. Its IUPAC name is 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane.

Molecular Properties

Compound Name2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane
PubChem CID158745038
Molecular FormulaC79H158O4
Molecular Weight1172.13 g/mol
Exact Mass1171.22
IUPAC Name2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane
SMILESCC(C)/C=C/C(C)C.CC(C)/C=C\C(C)C.CC(C)C12CCC(C(C)C)(CC1)CC2.CC(C)C12CCC(C(C)C)(CC1)OC2.CC(C)C12CCC(C(C)C)(CC1)OC2.CC(C)CCC(C)C.CC(C)COC(C)C.CC(C)COCC(C)C
InChIInChI=1S/C14H26.2C13H24O.C8H18O.C8H18.2C8H16.C7H16O/c1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;2*1-10(2)12-5-7-13(8-6-12,11(3)4)14-9-12;1-7(2)5-9-6-8(3)4;3*1-7(2)5-6-8(3)4;1-6(2)5-8-7(3)4/h11-12H,5-10H2,1-4H3;2*10-11H,5-9H2,1-4H3;7-8H,5-6H2,1-4H3;7-8H,5-6H2,1-4H3;2*5-8H,1-4H3;6-7H,5H2,1-4H3/b;;;;;6-5+;6-5-;
InChIKeyIMTZDGOFGREAIX-GLPZBUHUSA-N
XLogP25.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.13
LogP ≤ 525.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane with MolForge

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Related Compounds

2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane
CID 161073610
2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene
CID 160891186
ethane;2-methyl-1-propan-2-yloxypropane
CID 143798682
ethane;2-methyl-1-propan-2-yloxypropane
CID 145385710
methane;2-methyl-1-(2-methylpropoxy)propane
CID 162245040
4-propan-2-yl-2-oxabicyclo[2.2.2]octane
CID 21352050
(4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane
CID 90856636
2-methyl-2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-yloxymethyl]oxirane
CID 88797700
2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;propane
CID 162007152
(2S)-1-methyl-2-(2-methylpropoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 117060709
N,N-dimethyl-1,3-di(propan-2-yloxy)propan-2-amine
CID 176738241
acetic acid;2-methyl-1-(2-methylpropoxy)propane
CID 87879635

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane?
The IUPAC name of 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane (CID 158745038) is 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane.
What is the SMILES notation for 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane?
The canonical SMILES for 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane is CC(C)/C=C/C(C)C.CC(C)/C=C\C(C)C.CC(C)C12CCC(C(C)C)(CC1)CC2.CC(C)C12CCC(C(C)C)(CC1)OC2.CC(C)C12CCC(C(C)C)(CC1)OC2.CC(C)CCC(C)C.CC(C)COC(C)C.CC(C)COCC(C)C.
What is the InChIKey of 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane?
The InChIKey is IMTZDGOFGREAIX-GLPZBUHUSA-N. The full InChI is InChI=1S/C14H26.2C13H24O.C8H18O.C8H18.2C8H16.C7H16O/c1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;2*1-10(2)12-5-7-13(8-6-12,11(3)4)14-9-12;1-7(2)5-9-6-8(3)4;3*1-7(2)5-6-8(3)4;1-6(2)5-8-7(3)4/h11-12H,5-10H2,1-4H3;2*10-11H,5-9H2,1-4H3;7-8H,5-6H2,1-4H3;7-8H,5-6H2,1-4H3;2*5-8H,1-4H3;6-7H,5H2,1-4H3/b;;;;;6-5+;6-5-;.
What are the key properties of 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane?
2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane has a molecular weight of 1172.13 g/mol, XLogP of 25.06, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexane;(Z)-2,5-dimethylhex-3-ene;(E)-2,5-dimethylhex-3-ene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;bis(1,4-di(propan-2-yl)-2-oxabicyclo[2.2.2]octane);2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane is sourced from PubChem (CID 158745038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).