(E)-2,2,7,7-tetramethyloct-3-en-5-yne

C12H20 — CID 5362919

IUPAC(E)-2,2,7,7-tetramethyloct-3-en-5-yne
SMILESCC(C)(C)C#C/C=C/C(C)(C)C
InChIInChI=1S/C12H20/c1-11(2,3)9-7-8-10-12(4,5)6/h7,9H,1-6H3/b9-7+
InChIKeySJKGMWBQDQMRKQ-VQHVLOKHSA-N
MW164.29 g/mol
LogP3.64
Rot. Bonds

About (E)-2,2,7,7-tetramethyloct-3-en-5-yne

(E)-2,2,7,7-tetramethyloct-3-en-5-yne (PubChem CID 5362919) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (E)-2,2,7,7-tetramethyloct-3-en-5-yne.

Molecular Properties

Compound Name(E)-2,2,7,7-tetramethyloct-3-en-5-yne
PubChem CID5362919
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(E)-2,2,7,7-tetramethyloct-3-en-5-yne
SMILESCC(C)(C)C#C/C=C/C(C)(C)C
InChIInChI=1S/C12H20/c1-11(2,3)9-7-8-10-12(4,5)6/h7,9H,1-6H3/b9-7+
InChIKeySJKGMWBQDQMRKQ-VQHVLOKHSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Hexene, 2,2-dimethyl-, (Z)-
CID 5357260
3-Hexene, 2,2-dimethyl-
CID 5357261
3-Hexene, 2,2,5,5-tetramethyl-, (Z)-
CID 5362849
2,2,5,5-Tetramethylhex-3-ene
CID 5463460
1,4-Cyclohexadiene, 3,3,6,6-tetramethyl-
CID 137508
Npc69930
CID 5358333
2,2-Dimethylhex-3-ene
CID 69649
(3E)-4-Ethyl-3-nonen-5-yne
CID 5368780
2,2,5,5-Tetramethyl-3-hexene
CID 31529
3-Octen-5-yne, 2,7-dimethyl-, (Z)-
CID 5368770
1,4-Tridecadiene-7,9-diyne
CID 163088238
(4E)-6,6-dimethylhepta-1,4-diene
CID 5358329

Frequently Asked Questions

What is the IUPAC name of (E)-2,2,7,7-tetramethyloct-3-en-5-yne?
The IUPAC name of (E)-2,2,7,7-tetramethyloct-3-en-5-yne (CID 5362919) is (E)-2,2,7,7-tetramethyloct-3-en-5-yne.
What is the SMILES notation for (E)-2,2,7,7-tetramethyloct-3-en-5-yne?
The canonical SMILES for (E)-2,2,7,7-tetramethyloct-3-en-5-yne is CC(C)(C)C#C/C=C/C(C)(C)C.
What is the InChIKey of (E)-2,2,7,7-tetramethyloct-3-en-5-yne?
The InChIKey is SJKGMWBQDQMRKQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H20/c1-11(2,3)9-7-8-10-12(4,5)6/h7,9H,1-6H3/b9-7+.
What are the key properties of (E)-2,2,7,7-tetramethyloct-3-en-5-yne?
(E)-2,2,7,7-tetramethyloct-3-en-5-yne has a molecular weight of 164.29 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,7,7-tetramethyloct-3-en-5-yne is sourced from PubChem (CID 5362919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).