4-O-butyl 1-O-ethyl 2-methylidenebutanedioate

C11H18O4 — CID 18618589

IUPAC4-O-butyl 1-O-ethyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-6-7-15-10(12)8-9(3)11(13)14-5-2/h3-8H2,1-2H3
InChIKeyVKDXWYJICDGEQH-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds7

About 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate

4-O-butyl 1-O-ethyl 2-methylidenebutanedioate (PubChem CID 18618589) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-butyl 1-O-ethyl 2-methylidenebutanedioate
PubChem CID18618589
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-O-butyl 1-O-ethyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-6-7-15-10(12)8-9(3)11(13)14-5-2/h3-8H2,1-2H3
InChIKeyVKDXWYJICDGEQH-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate?
The IUPAC name of 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate (CID 18618589) is 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCC)C(=O)OCC.
What is the InChIKey of 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate?
The InChIKey is VKDXWYJICDGEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-6-7-15-10(12)8-9(3)11(13)14-5-2/h3-8H2,1-2H3.
What are the key properties of 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate?
4-O-butyl 1-O-ethyl 2-methylidenebutanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-ethyl 2-methylidenebutanedioate is sourced from PubChem (CID 18618589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).