(4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne

C12H18 — CID 57264350

IUPAC(4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne
SMILESC#CC/C(C)=C(\C)C(C)(C)C=C
InChIInChI=1S/C12H18/c1-7-9-10(3)11(4)12(5,6)8-2/h1,8H,2,9H2,3-6H3/b11-10+
InChIKeyGBJNQFPLOJWFKN-ZHACJKMWSA-N
MW162.28 g/mol
LogP3.56
Rot. Bonds3

About (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne

(4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne (PubChem CID 57264350) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne.

Molecular Properties

Compound Name(4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne
PubChem CID57264350
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name(4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne
SMILESC#CC/C(C)=C(\C)C(C)(C)C=C
InChIInChI=1S/C12H18/c1-7-9-10(3)11(4)12(5,6)8-2/h1,8H,2,9H2,3-6H3/b11-10+
InChIKeyGBJNQFPLOJWFKN-ZHACJKMWSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.56
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'}

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Related Compounds

3-Methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene
CID 13407058
(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
(E)-4,4-dimethyloct-6-en-1-yne
CID 134973888
1-(3,3-Dimethylbutyn-1-yl)-2,2-dimethylcyclopropene
CID 562771
Oct-3-ene-1,5-diyne, 3-t-butyl-7,7-dimethyl-
CID 5362777
(Z)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne
CID 6536842
4-Tert-butyl-10-methylundeca-4,5,9-trien-2-yne
CID 20676890
3,3,4,5-Tetramethylhexa-1,4-diene
CID 56990933
(E)-6,6-dimethylhept-3-en-1-yne
CID 58527512

Frequently Asked Questions

What is the IUPAC name of (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne?
The IUPAC name of (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne (CID 57264350) is (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne.
What is the SMILES notation for (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne?
The canonical SMILES for (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne is C#CC/C(C)=C(\C)C(C)(C)C=C.
What is the InChIKey of (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne?
The InChIKey is GBJNQFPLOJWFKN-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H18/c1-7-9-10(3)11(4)12(5,6)8-2/h1,8H,2,9H2,3-6H3/b11-10+.
What are the key properties of (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne?
(4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne has a molecular weight of 162.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3,3,4,5-tetramethylocta-1,4-dien-7-yne is sourced from PubChem (CID 57264350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).