2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate

C12H18O4 — CID 19079980

IUPAC2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCOC(=O)C(=C)CC
InChIInChI=1S/C12H18O4/c1-5-9(3)11(13)15-7-8-16-12(14)10(4)6-2/h3-8H2,1-2H3
InChIKeyQLZJUIZVJLSNDD-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds7

About 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate

2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate (PubChem CID 19079980) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate.

Molecular Properties

Compound Name2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate
PubChem CID19079980
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCOC(=O)C(=C)CC
InChIInChI=1S/C12H18O4/c1-5-9(3)11(13)15-7-8-16-12(14)10(4)6-2/h3-8H2,1-2H3
InChIKeyQLZJUIZVJLSNDD-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
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 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate?
The IUPAC name of 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate (CID 19079980) is 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate.
What is the SMILES notation for 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate?
The canonical SMILES for 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate is C=C(CC)C(=O)OCCOC(=O)C(=C)CC.
What is the InChIKey of 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate?
The InChIKey is QLZJUIZVJLSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-9(3)11(13)15-7-8-16-12(14)10(4)6-2/h3-8H2,1-2H3.
What are the key properties of 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate?
2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidenebutanoyloxy)ethyl 2-methylidenebutanoate is sourced from PubChem (CID 19079980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).