(2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate

C12H18O4 — CID 19429009

IUPAC(2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate
SMILESC=CC(=O)OC(C)C(C)COC(=O)C(=C)C
InChIInChI=1S/C12H18O4/c1-6-11(13)16-10(5)9(4)7-15-12(14)8(2)3/h6,9-10H,1-2,7H2,3-5H3
InChIKeyDDGROFCNJFQHFL-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds6

About (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate

(2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate (PubChem CID 19429009) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate
PubChem CID19429009
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate
SMILESC=CC(=O)OC(C)C(C)COC(=O)C(=C)C
InChIInChI=1S/C12H18O4/c1-6-11(13)16-10(5)9(4)7-15-12(14)8(2)3/h6,9-10H,1-2,7H2,3-5H3
InChIKeyDDGROFCNJFQHFL-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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 (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate?
The IUPAC name of (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate (CID 19429009) is (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate is C=CC(=O)OC(C)C(C)COC(=O)C(=C)C.
What is the InChIKey of (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate?
The InChIKey is DDGROFCNJFQHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-11(13)16-10(5)9(4)7-15-12(14)8(2)3/h6,9-10H,1-2,7H2,3-5H3.
What are the key properties of (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate?
(2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-prop-2-enoyloxybutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 19429009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).