(E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne

C14H20 — CID 5362777

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

About (E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne

(E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne (PubChem CID 5362777) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is (E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne.

Molecular Properties

Compound Name(E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne
PubChem CID5362777
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name(E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne
SMILESC#C/C(=C/C#CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H20/c1-8-12(14(5,6)7)10-9-11-13(2,3)4/h1,10H,2-7H3/b12-10-
InChIKeyXTVISTYJWBIABF-BENRWUELSA-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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Launch Full Analysis

Related Compounds

1-Ethynyl-3,3-dimethylcyclopropene
CID 91407347
(Z)-3-tert-butyl-5-methylhex-3-en-1-yne
CID 91999107
(E)-3,4-ditert-butylhex-3-en-1,5-diyne
CID 100967834
3-(1,1-Dimethylethyl) hex-2-en-4-yne
CID 129768814
3-(1,1-Dimethylethyl)-pent-3-en-1-yne
CID 129768979
1-(3,3-Dimethylbutyn-1-yl)-2,2-dimethylcyclopropene
CID 562771
Oct-3-ene-1,5-diyne, 3-isopropyl-7-methyl-
CID 5373657
(Z)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne
CID 6536842
(Z)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne
CID 6537048
(E)-4,5,5-trimethylhex-3-en-1-yne
CID 5705671
4-Tert-butyl-10-methylundeca-4,5,9-trien-2-yne
CID 20676890
4-Tert-butyl-5,5-dimethylhex-3-en-1-yne
CID 46918802

Frequently Asked Questions

What is the IUPAC name of (E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne?
The IUPAC name of (E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne (CID 5362777) is (E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne.
What is the SMILES notation for (E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne?
The canonical SMILES for (E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne is C#C/C(=C/C#CC(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne?
The InChIKey is XTVISTYJWBIABF-BENRWUELSA-N. The full InChI is InChI=1S/C14H20/c1-8-12(14(5,6)7)10-9-11-13(2,3)4/h1,10H,2-7H3/b12-10-.
What are the key properties of (E)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne?
(E)-3-tert-butyl-7,7-dimethyloct-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-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne is sourced from PubChem (CID 5362777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).