methyl oct-2-en-4,6-diynoate

C9H8O2 — CID 86160700

IUPACmethyl oct-2-en-4,6-diynoate
SMILESCC#CC#CC=CC(=O)OC
InChIInChI=1S/C9H8O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,1-2H3
InChIKeyAFKZVCPNRIVQCL-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.74
Rot. Bonds1

About methyl oct-2-en-4,6-diynoate

methyl oct-2-en-4,6-diynoate (PubChem CID 86160700) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is methyl oct-2-en-4,6-diynoate.

Molecular Properties

Compound Namemethyl oct-2-en-4,6-diynoate
PubChem CID86160700
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Namemethyl oct-2-en-4,6-diynoate
SMILESCC#CC#CC=CC(=O)OC
InChIInChI=1S/C9H8O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,1-2H3
InChIKeyAFKZVCPNRIVQCL-UHFFFAOYSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl oct-2-en-4,6-diynoate?
The IUPAC name of methyl oct-2-en-4,6-diynoate (CID 86160700) is methyl oct-2-en-4,6-diynoate.
What is the SMILES notation for methyl oct-2-en-4,6-diynoate?
The canonical SMILES for methyl oct-2-en-4,6-diynoate is CC#CC#CC=CC(=O)OC.
What is the InChIKey of methyl oct-2-en-4,6-diynoate?
The InChIKey is AFKZVCPNRIVQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,1-2H3.
What are the key properties of methyl oct-2-en-4,6-diynoate?
methyl oct-2-en-4,6-diynoate has a molecular weight of 148.16 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl oct-2-en-4,6-diynoate is sourced from PubChem (CID 86160700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).