4-tert-butyl-5,5-dimethylhex-3-en-1-yne

C12H20 — CID 46918802

IUPAC4-tert-butyl-5,5-dimethylhex-3-en-1-yne
SMILESC#CC=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H20/c1-8-9-10(11(2,3)4)12(5,6)7/h1,9H,2-7H3
InChIKeyCLTYPLIMSYQOCN-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.64
Rot. Bonds

About 4-tert-butyl-5,5-dimethylhex-3-en-1-yne

4-tert-butyl-5,5-dimethylhex-3-en-1-yne (PubChem CID 46918802) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 4-tert-butyl-5,5-dimethylhex-3-en-1-yne.

Molecular Properties

Compound Name4-tert-butyl-5,5-dimethylhex-3-en-1-yne
PubChem CID46918802
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name4-tert-butyl-5,5-dimethylhex-3-en-1-yne
SMILESC#CC=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H20/c1-8-9-10(11(2,3)4)12(5,6)7/h1,9H,2-7H3
InChIKeyCLTYPLIMSYQOCN-UHFFFAOYSA-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-ethyl, 4,4-dimethyl-2-Pentene
CID 5369078
3-Hexene, 2,2,5,5-tetramethyl-3,4-bis(1,1-dimethylethyl)-
CID 141452
2,2,5-Trimethyl-3-(t-butyl)-3-hexene
CID 142750
3-Tert-butyl-4,4-dimethylpent-2-ene
CID 13031507
1-Tert-butyl-3,3-dimethylcyclopropene
CID 91249469
3-Ethyl-4,4-dimethyl-2-pentene
CID 521473
3-Tert-butyl-2,2-dimethylhex-3-ene
CID 90904106
(Z)-3-tert-butyl-5-methylhex-3-en-1-yne
CID 91999107
3,10-Ditert-butyl-2,2,11,11-tetramethyldodeca-3,9-dien-5,7-diyne
CID 101519567
3-(1,1-Dimethylethyl) hex-2-en-4-yne
CID 129768814
3-(1,1-Dimethylethyl)-pent-3-en-1-yne
CID 129768979
Oct-3-ene-1,5-diyne, 3-t-butyl-7,7-dimethyl-
CID 5362777

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5,5-dimethylhex-3-en-1-yne?
The IUPAC name of 4-tert-butyl-5,5-dimethylhex-3-en-1-yne (CID 46918802) is 4-tert-butyl-5,5-dimethylhex-3-en-1-yne.
What is the SMILES notation for 4-tert-butyl-5,5-dimethylhex-3-en-1-yne?
The canonical SMILES for 4-tert-butyl-5,5-dimethylhex-3-en-1-yne is C#CC=C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5,5-dimethylhex-3-en-1-yne?
The InChIKey is CLTYPLIMSYQOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-8-9-10(11(2,3)4)12(5,6)7/h1,9H,2-7H3.
What are the key properties of 4-tert-butyl-5,5-dimethylhex-3-en-1-yne?
4-tert-butyl-5,5-dimethylhex-3-en-1-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 4-tert-butyl-5,5-dimethylhex-3-en-1-yne is sourced from PubChem (CID 46918802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).