(E)-3,4-ditert-butylhex-3-en-1,5-diyne

C14H20 — CID 100967834

IUPAC(E)-3,4-ditert-butylhex-3-en-1,5-diyne
SMILESC#C/C(=C(/C#C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H20/c1-9-11(13(3,4)5)12(10-2)14(6,7)8/h1-2H,3-8H3/b12-11+
InChIKeyAJMLJTJZAQGCOA-VAWYXSNFSA-N
MW188.31 g/mol
LogP3.64
Rot. Bonds

About (E)-3,4-ditert-butylhex-3-en-1,5-diyne

(E)-3,4-ditert-butylhex-3-en-1,5-diyne (PubChem CID 100967834) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is (E)-3,4-ditert-butylhex-3-en-1,5-diyne.

Molecular Properties

Compound Name(E)-3,4-ditert-butylhex-3-en-1,5-diyne
PubChem CID100967834
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name(E)-3,4-ditert-butylhex-3-en-1,5-diyne
SMILESC#C/C(=C(/C#C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H20/c1-9-11(13(3,4)5)12(10-2)14(6,7)8/h1-2H,3-8H3/b12-11+
InChIKeyAJMLJTJZAQGCOA-VAWYXSNFSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
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

(E)-2,3-Di-tert-butyl-2-butene
CID 638064
(Z)-2,3-Di-tert-butyl-2-butene
CID 3036372
2,3,4,4-Tetramethyl-2-pentene
CID 12923851
2,2,3,4-Tetramethyl-3-hexene
CID 59938599
2-Hexen-4-yne, 2-methyl-3-(1-methylethyl)-
CID 144376
(Z)-4,5-dimethyloct-4-en-1,7-diyne
CID 13442495
(Z)-3-tert-butyl-5-methylhex-3-en-1-yne
CID 91999107
3,5-Ditert-butylhepta-3,4-dien-1,6-diyne
CID 101913958
3-(1,1-Dimethylethyl) hex-2-en-4-yne
CID 129768814
3-(1,1-Dimethylethyl)-pent-3-en-1-yne
CID 129768979
3-Penten-1-yne, 4-methyl-3-(1-methylethyl)-
CID 143840
2,2,3,4-Tetramethyl-3-hexene (low boil. isomer)
CID 13650979

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-ditert-butylhex-3-en-1,5-diyne?
The IUPAC name of (E)-3,4-ditert-butylhex-3-en-1,5-diyne (CID 100967834) is (E)-3,4-ditert-butylhex-3-en-1,5-diyne.
What is the SMILES notation for (E)-3,4-ditert-butylhex-3-en-1,5-diyne?
The canonical SMILES for (E)-3,4-ditert-butylhex-3-en-1,5-diyne is C#C/C(=C(/C#C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-3,4-ditert-butylhex-3-en-1,5-diyne?
The InChIKey is AJMLJTJZAQGCOA-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H20/c1-9-11(13(3,4)5)12(10-2)14(6,7)8/h1-2H,3-8H3/b12-11+.
What are the key properties of (E)-3,4-ditert-butylhex-3-en-1,5-diyne?
(E)-3,4-ditert-butylhex-3-en-1,5-diyne has a molecular weight of 188.31 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)-3,4-ditert-butylhex-3-en-1,5-diyne is sourced from PubChem (CID 100967834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).