ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate

C10H16O3 — CID 165050811

IUPACethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
SMILESC=C(C)C(=COCC)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-12-7-9(8(3)4)10(11)13-6-2/h7H,3,5-6H2,1-2,4H3
InChIKeyIHSMTAKAHSQHJC-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate

ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate (PubChem CID 165050811) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
PubChem CID165050811
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
SMILESC=C(C)C(=COCC)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-12-7-9(8(3)4)10(11)13-6-2/h7H,3,5-6H2,1-2,4H3
InChIKeyIHSMTAKAHSQHJC-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(ethoxymethylidene)-2,4-dimethylpenta-1,4-diene
CID 90777101
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate
CID 145264126
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
CID 3399368

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate?
The IUPAC name of ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate (CID 165050811) is ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate?
The canonical SMILES for ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate is C=C(C)C(=COCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate?
The InChIKey is IHSMTAKAHSQHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-12-7-9(8(3)4)10(11)13-6-2/h7H,3,5-6H2,1-2,4H3.
What are the key properties of ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate?
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate has a molecular weight of 184.23 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate is sourced from PubChem (CID 165050811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).