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

C41H80 — CID 158565442

IUPAC1,2-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
SMILESCC(C)(C)/C=C/C(C)(C)C.CC(C)(C)/C=C\C(C)(C)C.CC(C)(C)C#CC(C)(C)C.CC(C)(C)C1CC1C(C)(C)C
InChIInChI=1S/C11H22.2C10H20.C10H18/c1-10(2,3)8-7-9(8)11(4,5)6;3*1-9(2,3)7-8-10(4,5)6/h8-9H,7H2,1-6H3;2*7-8H,1-6H3;1-6H3/b;8-7+;8-7-;
InChIKeyHRKMIGLMWPBITC-LYHPBOSWSA-N
MW573.09 g/mol
LogP14.07
Rot. Bonds

About 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

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 (PubChem CID 158565442) has the molecular formula C41H80 and a molecular weight of 573.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2-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
PubChem CID158565442
Molecular FormulaC41H80
Molecular Weight573.09 g/mol
Exact Mass572.63
IUPAC Name1,2-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
SMILESCC(C)(C)/C=C/C(C)(C)C.CC(C)(C)/C=C\C(C)(C)C.CC(C)(C)C#CC(C)(C)C.CC(C)(C)C1CC1C(C)(C)C
InChIInChI=1S/C11H22.2C10H20.C10H18/c1-10(2,3)8-7-9(8)11(4,5)6;3*1-9(2,3)7-8-10(4,5)6/h8-9H,7H2,1-6H3;2*7-8H,1-6H3;1-6H3/b;8-7+;8-7-;
InChIKeyHRKMIGLMWPBITC-LYHPBOSWSA-N
XLogP14.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 514.07
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 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 with MolForge

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Related Compounds

(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
4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
CID 157284508
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
1,5-ditert-butyl-2,4-difluorocyclohexane
CID 166036476
1-tert-butyl-2,4-bis(ethenyl)cyclopentane
CID 58961448
1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 159836238
3-tert-butylcyclobutane-1,2-diol
CID 12791413
trans-(1R,2S)-2-tert-butylcyclopropan-1-amine;hydrochloride
CID 139022348
(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol
CID 124526361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)/C=C/C(C)(C)C.CC(C)(C)/C=C\C(C)(C)C.CC(C)(C)C#CC(C)(C)C.CC(C)(C)C1CC1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is HRKMIGLMWPBITC-LYHPBOSWSA-N. The full InChI is InChI=1S/C11H22.2C10H20.C10H18/c1-10(2,3)8-7-9(8)11(4,5)6;3*1-9(2,3)7-8-10(4,5)6/h8-9H,7H2,1-6H3;2*7-8H,1-6H3;1-6H3/b;8-7+;8-7-;.
What are the key properties of 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?
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 has a molecular weight of 573.09 g/mol, XLogP of 14.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158565442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).