ethyl 3-acetyloxy-2-methylidenebutanoate

C9H14O4 — CID 11063122

IUPACethyl 3-acetyloxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OC(C)=O
InChIInChI=1S/C9H14O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h7H,2,5H2,1,3-4H3
InChIKeyJJCFEXBXBBTTAG-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds4

About ethyl 3-acetyloxy-2-methylidenebutanoate

ethyl 3-acetyloxy-2-methylidenebutanoate (PubChem CID 11063122) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 3-acetyloxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-2-methylidenebutanoate
PubChem CID11063122
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 3-acetyloxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OC(C)=O
InChIInChI=1S/C9H14O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h7H,2,5H2,1,3-4H3
InChIKeyJJCFEXBXBBTTAG-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyloxy-2-methylidenebutanoate?
The IUPAC name of ethyl 3-acetyloxy-2-methylidenebutanoate (CID 11063122) is ethyl 3-acetyloxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-acetyloxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-acetyloxy-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OC(C)=O.
What is the InChIKey of ethyl 3-acetyloxy-2-methylidenebutanoate?
The InChIKey is JJCFEXBXBBTTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h7H,2,5H2,1,3-4H3.
What are the key properties of ethyl 3-acetyloxy-2-methylidenebutanoate?
ethyl 3-acetyloxy-2-methylidenebutanoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-2-methylidenebutanoate is sourced from PubChem (CID 11063122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).