(1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene

C39H76 — CID 161085972

IUPAC(1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene
SMILESCC(C)(C)/C=C/C(C)(C)C.CC(C)(C)/C=C\C(C)(C)C.CC(C)(C)C1C[C@H]1C(C)(C)C.CC(C)C#CC(C)C
InChIInChI=1S/C11H22.2C10H20.C8H14/c1-10(2,3)8-7-9(8)11(4,5)6;2*1-9(2,3)7-8-10(4,5)6;1-7(2)5-6-8(3)4/h8-9H,7H2,1-6H3;2*7-8H,1-6H3;7-8H,1-4H3/b;8-7+;8-7-;/t8-,9?;;;/m1.../s1
InChIKeyUGMZIKQFMBZUIW-CEFQSZTCSA-N
MW545.04 g/mol
LogP13.29
Rot. Bonds

About (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene

(1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene (PubChem CID 161085972) has the molecular formula C39H76 and a molecular weight of 545.04 g/mol. Its IUPAC name is (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene.

Molecular Properties

Compound Name(1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene
PubChem CID161085972
Molecular FormulaC39H76
Molecular Weight545.04 g/mol
Exact Mass544.59
IUPAC Name(1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene
SMILESCC(C)(C)/C=C/C(C)(C)C.CC(C)(C)/C=C\C(C)(C)C.CC(C)(C)C1C[C@H]1C(C)(C)C.CC(C)C#CC(C)C
InChIInChI=1S/C11H22.2C10H20.C8H14/c1-10(2,3)8-7-9(8)11(4,5)6;2*1-9(2,3)7-8-10(4,5)6;1-7(2)5-6-8(3)4/h8-9H,7H2,1-6H3;2*7-8H,1-6H3;7-8H,1-4H3/b;8-7+;8-7-;/t8-,9?;;;/m1.../s1
InChIKeyUGMZIKQFMBZUIW-CEFQSZTCSA-N
XLogP13.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene with MolForge

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Related Compounds

1,2-ditert-butylcyclopropane;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene;2,2,5,5-tetramethylhex-3-yne
CID 158565442
4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
CID 157284508
trans-(1S,2R)-1-tert-butyl-2-propan-2-ylcyclopropane
CID 59026893
trans-(1R,2S)-1-tert-butyl-2-propan-2-ylcyclopropane
CID 167553604
2,2-dimethylpropane;(Z)-2,2,5,5-tetramethylhex-3-ene
CID 162128993
ethene;bis(2,2,5,5-tetramethylhex-3-ene)
CID 162279391
1,2-ditert-butylcyclobutane;1,2-ditert-butylcycloheptane;1,2-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161041308
1-[(1R,2R)-2-tert-butylcyclopropyl]ethanol
CID 67159862
1,5-ditert-butyl-2,4-difluorocyclohexane
CID 166036476
butane;methane;2,2,5,5-tetramethylhex-3-ene;(Z)-2,2,5,5-tetramethylhex-3-ene
CID 162269346
1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane
CID 140714074

Frequently Asked Questions

What is the IUPAC name of (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene?
The IUPAC name of (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene (CID 161085972) is (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene.
What is the SMILES notation for (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene?
The canonical SMILES for (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene is CC(C)(C)/C=C/C(C)(C)C.CC(C)(C)/C=C\C(C)(C)C.CC(C)(C)C1C[C@H]1C(C)(C)C.CC(C)C#CC(C)C.
What is the InChIKey of (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene?
The InChIKey is UGMZIKQFMBZUIW-CEFQSZTCSA-N. The full InChI is InChI=1S/C11H22.2C10H20.C8H14/c1-10(2,3)8-7-9(8)11(4,5)6;2*1-9(2,3)7-8-10(4,5)6;1-7(2)5-6-8(3)4/h8-9H,7H2,1-6H3;2*7-8H,1-6H3;7-8H,1-4H3/b;8-7+;8-7-;/t8-,9?;;;/m1.../s1.
What are the key properties of (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene?
(1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene has a molecular weight of 545.04 g/mol, XLogP of 13.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene is sourced from PubChem (CID 161085972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).