methyl 2-methylidenepent-3-ynoate

C7H8O2 — CID 174187978

IUPACmethyl 2-methylidenepent-3-ynoate
SMILESC=C(C#CC)C(=O)OC
InChIInChI=1S/C7H8O2/c1-4-5-6(2)7(8)9-3/h2H2,1,3H3
InChIKeyTUUAYGZPAILNTQ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.74
Rot. Bonds1

About methyl 2-methylidenepent-3-ynoate

methyl 2-methylidenepent-3-ynoate (PubChem CID 174187978) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is methyl 2-methylidenepent-3-ynoate.

Molecular Properties

Compound Namemethyl 2-methylidenepent-3-ynoate
PubChem CID174187978
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namemethyl 2-methylidenepent-3-ynoate
SMILESC=C(C#CC)C(=O)OC
InChIInChI=1S/C7H8O2/c1-4-5-6(2)7(8)9-3/h2H2,1,3H3
InChIKeyTUUAYGZPAILNTQ-UHFFFAOYSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
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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Related Compounds

methyl 2-methylidenebut-3-ynoate
CID 20699997
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
dimethyl oxalate
CID 11120
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
methyl 2-ethylsulfanylprop-2-enoate
CID 14912192
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
CID 158562898
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
3-methoxy-3-oxo(313C)prop-1-en-2-olate
CID 102061344
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidenepent-3-ynoate?
The IUPAC name of methyl 2-methylidenepent-3-ynoate (CID 174187978) is methyl 2-methylidenepent-3-ynoate.
What is the SMILES notation for methyl 2-methylidenepent-3-ynoate?
The canonical SMILES for methyl 2-methylidenepent-3-ynoate is C=C(C#CC)C(=O)OC.
What is the InChIKey of methyl 2-methylidenepent-3-ynoate?
The InChIKey is TUUAYGZPAILNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-4-5-6(2)7(8)9-3/h2H2,1,3H3.
What are the key properties of methyl 2-methylidenepent-3-ynoate?
methyl 2-methylidenepent-3-ynoate has a molecular weight of 124.14 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 2-methylidenepent-3-ynoate is sourced from PubChem (CID 174187978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).