1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate

C12H18O4 — CID 174614497

IUPAC1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate
SMILESC=C(C)C(=O)OC(CC)OC(=O)C(=C)CC
InChIInChI=1S/C12H18O4/c1-6-9(5)12(14)16-10(7-2)15-11(13)8(3)4/h10H,3,5-7H2,1-2,4H3
InChIKeyYCVOXWHSUMHXOA-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.35
Rot. Bonds6

About 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate

1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate (PubChem CID 174614497) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate
PubChem CID174614497
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate
SMILESC=C(C)C(=O)OC(CC)OC(=O)C(=C)CC
InChIInChI=1S/C12H18O4/c1-6-9(5)12(14)16-10(7-2)15-11(13)8(3)4/h10H,3,5-7H2,1-2,4H3
InChIKeyYCVOXWHSUMHXOA-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate (CID 174614497) is 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate is C=C(C)C(=O)OC(CC)OC(=O)C(=C)CC.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate?
The InChIKey is YCVOXWHSUMHXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-9(5)12(14)16-10(7-2)15-11(13)8(3)4/h10H,3,5-7H2,1-2,4H3.
What are the key properties of 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate?
1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate has a molecular weight of 226.27 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)propyl 2-methylidenebutanoate is sourced from PubChem (CID 174614497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).