methyl (E)-3-methyloct-2-en-4-ynoate

C10H14O2 — CID 135083767

IUPACmethyl (E)-3-methyloct-2-en-4-ynoate
SMILESCCCC#C/C(C)=C/C(=O)OC
InChIInChI=1S/C10H14O2/c1-4-5-6-7-9(2)8-10(11)12-3/h8H,4-5H2,1-3H3/b9-8+
InChIKeyASDVMDBAKQNQRJ-CMDGGOBGSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds2

About methyl (E)-3-methyloct-2-en-4-ynoate

methyl (E)-3-methyloct-2-en-4-ynoate (PubChem CID 135083767) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl (E)-3-methyloct-2-en-4-ynoate.

Molecular Properties

Compound Namemethyl (E)-3-methyloct-2-en-4-ynoate
PubChem CID135083767
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl (E)-3-methyloct-2-en-4-ynoate
SMILESCCCC#C/C(C)=C/C(=O)OC
InChIInChI=1S/C10H14O2/c1-4-5-6-7-9(2)8-10(11)12-3/h8H,4-5H2,1-3H3/b9-8+
InChIKeyASDVMDBAKQNQRJ-CMDGGOBGSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.91
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 (E)-3-methyloct-2-en-4-ynoate?
The IUPAC name of methyl (E)-3-methyloct-2-en-4-ynoate (CID 135083767) is methyl (E)-3-methyloct-2-en-4-ynoate.
What is the SMILES notation for methyl (E)-3-methyloct-2-en-4-ynoate?
The canonical SMILES for methyl (E)-3-methyloct-2-en-4-ynoate is CCCC#C/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-methyloct-2-en-4-ynoate?
The InChIKey is ASDVMDBAKQNQRJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-5-6-7-9(2)8-10(11)12-3/h8H,4-5H2,1-3H3/b9-8+.
What are the key properties of methyl (E)-3-methyloct-2-en-4-ynoate?
methyl (E)-3-methyloct-2-en-4-ynoate has a molecular weight of 166.22 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methyloct-2-en-4-ynoate is sourced from PubChem (CID 135083767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).