1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane

C56H116O — CID 167646267

IUPAC1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane
SMILESCC(C)(C)/C=C\C=C/C(C)(C)C.CC(C)(C)/C=C\CC(C)(C)C.CC(C)(C)CCCC(C)(C)C.CC(C)(C)CCCCC(C)(C)C.CC(C)(C)COCC(C)(C)C
InChIInChI=1S/C12H26.C12H22.C11H24.C11H22.C10H22O/c2*1-11(2,3)9-7-8-10-12(4,5)6;2*1-10(2,3)8-7-9-11(4,5)6;1-9(2,3)7-11-8-10(4,5)6/h7-10H2,1-6H3;7-10H,1-6H3;7-9H2,1-6H3;7-8H,9H2,1-6H3;7-8H2,1-6H3/b;9-7-,10-8-;;8-7-;
InChIKeyPXIYSIKEIJCFSD-WJGHZHLWSA-N
MW805.54 g/mol
LogP20.20
Rot. Bonds9

About 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane

1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane (PubChem CID 167646267) has the molecular formula C56H116O and a molecular weight of 805.54 g/mol. Its IUPAC name is 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane.

Molecular Properties

Compound Name1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane
PubChem CID167646267
Molecular FormulaC56H116O
Molecular Weight805.54 g/mol
Exact Mass804.90
IUPAC Name1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane
SMILESCC(C)(C)/C=C\C=C/C(C)(C)C.CC(C)(C)/C=C\CC(C)(C)C.CC(C)(C)CCCC(C)(C)C.CC(C)(C)CCCCC(C)(C)C.CC(C)(C)COCC(C)(C)C
InChIInChI=1S/C12H26.C12H22.C11H24.C11H22.C10H22O/c2*1-11(2,3)9-7-8-10-12(4,5)6;2*1-10(2,3)8-7-9-11(4,5)6;1-9(2,3)7-11-8-10(4,5)6/h7-10H2,1-6H3;7-10H,1-6H3;7-9H2,1-6H3;7-8H,9H2,1-6H3;7-8H2,1-6H3/b;9-7-,10-8-;;8-7-;
InChIKeyPXIYSIKEIJCFSD-WJGHZHLWSA-N
XLogP20.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.54
LogP ≤ 520.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane?
The IUPAC name of 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane (CID 167646267) is 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane.
What is the SMILES notation for 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane?
The canonical SMILES for 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane is CC(C)(C)/C=C\C=C/C(C)(C)C.CC(C)(C)/C=C\CC(C)(C)C.CC(C)(C)CCCC(C)(C)C.CC(C)(C)CCCCC(C)(C)C.CC(C)(C)COCC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane?
The InChIKey is PXIYSIKEIJCFSD-WJGHZHLWSA-N. The full InChI is InChI=1S/C12H26.C12H22.C11H24.C11H22.C10H22O/c2*1-11(2,3)9-7-8-10-12(4,5)6;2*1-10(2,3)8-7-9-11(4,5)6;1-9(2,3)7-11-8-10(4,5)6/h7-10H2,1-6H3;7-10H,1-6H3;7-9H2,1-6H3;7-8H,9H2,1-6H3;7-8H2,1-6H3/b;9-7-,10-8-;;8-7-;.
What are the key properties of 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane?
1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane has a molecular weight of 805.54 g/mol, XLogP of 20.20, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropoxy)-2,2-dimethylpropane;2,2,6,6-tetramethylheptane;(Z)-2,2,6,6-tetramethylhept-3-ene;(3Z,5Z)-2,2,7,7-tetramethylocta-3,5-diene;2,2,7,7-tetramethyloctane is sourced from PubChem (CID 167646267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).