(E)-2,2,8-trimethylnon-5-en-3-yne

C12H20 — CID 59001004

IUPAC(E)-2,2,8-trimethylnon-5-en-3-yne
SMILESCC(C)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C12H20/c1-11(2)9-7-6-8-10-12(3,4)5/h6-7,11H,9H2,1-5H3/b7-6+
InChIKeyDSYJXZSNRYOTSZ-VOTSOKGWSA-N
MW164.29 g/mol
LogP3.64
Rot. Bonds2

About (E)-2,2,8-trimethylnon-5-en-3-yne

(E)-2,2,8-trimethylnon-5-en-3-yne (PubChem CID 59001004) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (E)-2,2,8-trimethylnon-5-en-3-yne.

Molecular Properties

Compound Name(E)-2,2,8-trimethylnon-5-en-3-yne
PubChem CID59001004
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(E)-2,2,8-trimethylnon-5-en-3-yne
SMILESCC(C)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C12H20/c1-11(2)9-7-6-8-10-12(3,4)5/h6-7,11H,9H2,1-5H3/b7-6+
InChIKeyDSYJXZSNRYOTSZ-VOTSOKGWSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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

5-Methyl-3-heptene (cis-and trans-mixture)
CID 5462826
2,6-Dimethyl-3-heptene
CID 102326
3-Heptene, 2,6-dimethyl-
CID 5364654
Npc69930
CID 5358333
(E)-2,7-Dimethyl-4-octene
CID 5352220
3-Hexene, dimethyl-, (E)-
CID 5357256
(Z)-6-Methylhept-3-ene
CID 6430919
(Z)-2,6-dimethyl-3-heptene
CID 10953509
3-Octen-5-yne, 2,7-dimethyl-, (Z)-
CID 5368770
(Z)-5-Methylhept-3-ene
CID 5364727
3-Methyl-4-octene
CID 54030234
2,2,7,7-Tetramethyl-3-octen-5-yne
CID 5362919

Frequently Asked Questions

What is the IUPAC name of (E)-2,2,8-trimethylnon-5-en-3-yne?
The IUPAC name of (E)-2,2,8-trimethylnon-5-en-3-yne (CID 59001004) is (E)-2,2,8-trimethylnon-5-en-3-yne.
What is the SMILES notation for (E)-2,2,8-trimethylnon-5-en-3-yne?
The canonical SMILES for (E)-2,2,8-trimethylnon-5-en-3-yne is CC(C)C/C=C/C#CC(C)(C)C.
What is the InChIKey of (E)-2,2,8-trimethylnon-5-en-3-yne?
The InChIKey is DSYJXZSNRYOTSZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20/c1-11(2)9-7-6-8-10-12(3,4)5/h6-7,11H,9H2,1-5H3/b7-6+.
What are the key properties of (E)-2,2,8-trimethylnon-5-en-3-yne?
(E)-2,2,8-trimethylnon-5-en-3-yne has a molecular weight of 164.29 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,8-trimethylnon-5-en-3-yne is sourced from PubChem (CID 59001004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).