ethyl 3-methyl-2-methylidenebutanoate

C8H14O2 — CID 11977343

IUPACethyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)C
InChIInChI=1S/C8H14O2/c1-5-10-8(9)7(4)6(2)3/h6H,4-5H2,1-3H3
InChIKeySLMXQFJPFDWFNW-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds3

About ethyl 3-methyl-2-methylidenebutanoate

ethyl 3-methyl-2-methylidenebutanoate (PubChem CID 11977343) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is ethyl 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-methylidenebutanoate
PubChem CID11977343
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nameethyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)C
InChIInChI=1S/C8H14O2/c1-5-10-8(9)7(4)6(2)3/h6H,4-5H2,1-3H3
InChIKeySLMXQFJPFDWFNW-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-methylidenebutanoate?
The IUPAC name of ethyl 3-methyl-2-methylidenebutanoate (CID 11977343) is ethyl 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-methyl-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-methyl-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-methylidenebutanoate?
The InChIKey is SLMXQFJPFDWFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-10-8(9)7(4)6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-methylidenebutanoate?
ethyl 3-methyl-2-methylidenebutanoate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 11977343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).