methyl 5-methylhex-2-ynoate

C8H12O2 — CID 64534166

IUPACmethyl 5-methylhex-2-ynoate
SMILESCOC(=O)C#CCC(C)C
InChIInChI=1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h7H,5H2,1-3H3
InChIKeyJDPQBVYBDJTKQO-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.21
Rot. Bonds1

About methyl 5-methylhex-2-ynoate

methyl 5-methylhex-2-ynoate (PubChem CID 64534166) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl 5-methylhex-2-ynoate.

Molecular Properties

Compound Namemethyl 5-methylhex-2-ynoate
PubChem CID64534166
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl 5-methylhex-2-ynoate
SMILESCOC(=O)C#CCC(C)C
InChIInChI=1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h7H,5H2,1-3H3
InChIKeyJDPQBVYBDJTKQO-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methylhex-2-ynoate?
The IUPAC name of methyl 5-methylhex-2-ynoate (CID 64534166) is methyl 5-methylhex-2-ynoate.
What is the SMILES notation for methyl 5-methylhex-2-ynoate?
The canonical SMILES for methyl 5-methylhex-2-ynoate is COC(=O)C#CCC(C)C.
What is the InChIKey of methyl 5-methylhex-2-ynoate?
The InChIKey is JDPQBVYBDJTKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h7H,5H2,1-3H3.
What are the key properties of methyl 5-methylhex-2-ynoate?
methyl 5-methylhex-2-ynoate has a molecular weight of 140.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylhex-2-ynoate is sourced from PubChem (CID 64534166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).