6-ethynyl-7-methylnon-4-yne

C12H18 — CID 91230427

IUPAC6-ethynyl-7-methylnon-4-yne
SMILESC#CC(C#CCCC)C(C)CC
InChIInChI=1S/C12H18/c1-5-8-9-10-12(7-3)11(4)6-2/h3,11-12H,5-6,8H2,1-2,4H3
InChIKeyAZYMSOSZZBARAR-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.09
Rot. Bonds3

About 6-ethynyl-7-methylnon-4-yne

6-ethynyl-7-methylnon-4-yne (PubChem CID 91230427) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 6-ethynyl-7-methylnon-4-yne.

Molecular Properties

Compound Name6-ethynyl-7-methylnon-4-yne
PubChem CID91230427
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name6-ethynyl-7-methylnon-4-yne
SMILESC#CC(C#CCCC)C(C)CC
InChIInChI=1S/C12H18/c1-5-8-9-10-12(7-3)11(4)6-2/h3,11-12H,5-6,8H2,1-2,4H3
InChIKeyAZYMSOSZZBARAR-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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

(2R)-hept-3-yn-2-ol
CID 11457676
2-methyl-3-propan-2-yloct-4-yne
CID 123901485
2-ethoxyhept-3-yne
CID 91390030
1,1-dichlorohex-2-yne
CID 15164826
undeca-4,7-diyn-6-ol
CID 15932781
4-methylhex-1-yn-3-ol
CID 64914374
butane;hex-2-yne-1,1-diol
CID 87306725
4-methyl-3-propan-2-ylhex-1-yne
CID 153404672
(3R,4R)-4-methylhex-1-yn-3-amine
CID 130642169
5-ethylundeca-1,6-diyne
CID 173151584
diethyl 2-hept-3-yn-2-ylpropanedioate
CID 71322767
1-hex-5-ynoxy-1-hex-5-yn-2-yloxyhex-2-yne
CID 140966976

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-7-methylnon-4-yne?
The IUPAC name of 6-ethynyl-7-methylnon-4-yne (CID 91230427) is 6-ethynyl-7-methylnon-4-yne.
What is the SMILES notation for 6-ethynyl-7-methylnon-4-yne?
The canonical SMILES for 6-ethynyl-7-methylnon-4-yne is C#CC(C#CCCC)C(C)CC.
What is the InChIKey of 6-ethynyl-7-methylnon-4-yne?
The InChIKey is AZYMSOSZZBARAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-5-8-9-10-12(7-3)11(4)6-2/h3,11-12H,5-6,8H2,1-2,4H3.
What are the key properties of 6-ethynyl-7-methylnon-4-yne?
6-ethynyl-7-methylnon-4-yne has a molecular weight of 162.28 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-7-methylnon-4-yne is sourced from PubChem (CID 91230427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).