butane;prop-2-enoyl 2-methylprop-2-enoate

C11H18O3 — CID 174895083

IUPACbutane;prop-2-enoyl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(=O)C(=C)C.CCCC
InChIInChI=1S/C7H8O3.C4H10/c1-4-6(8)10-7(9)5(2)3;1-3-4-2/h4H,1-2H2,3H3;3-4H2,1-2H3
InChIKeyOBHXYASRCNHMKD-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.62
Rot. Bonds3

About butane;prop-2-enoyl 2-methylprop-2-enoate

butane;prop-2-enoyl 2-methylprop-2-enoate (PubChem CID 174895083) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is butane;prop-2-enoyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutane;prop-2-enoyl 2-methylprop-2-enoate
PubChem CID174895083
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namebutane;prop-2-enoyl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(=O)C(=C)C.CCCC
InChIInChI=1S/C7H8O3.C4H10/c1-4-6(8)10-7(9)5(2)3;1-3-4-2/h4H,1-2H2,3H3;3-4H2,1-2H3
InChIKeyOBHXYASRCNHMKD-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
oxaldehydoyl 2-methylprop-2-enoate
CID 87845932
bis(2-methylprop-2-enoyl) 2-propylbut-2-enedioate
CID 90935294
ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate
CID 174977721
prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 87154660
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
prop-2-enoyl 3-hydroxy-2-methyl-3-propoxyprop-2-enoate
CID 174919067
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174822092
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782

Frequently Asked Questions

What is the IUPAC name of butane;prop-2-enoyl 2-methylprop-2-enoate?
The IUPAC name of butane;prop-2-enoyl 2-methylprop-2-enoate (CID 174895083) is butane;prop-2-enoyl 2-methylprop-2-enoate.
What is the SMILES notation for butane;prop-2-enoyl 2-methylprop-2-enoate?
The canonical SMILES for butane;prop-2-enoyl 2-methylprop-2-enoate is C=CC(=O)OC(=O)C(=C)C.CCCC.
What is the InChIKey of butane;prop-2-enoyl 2-methylprop-2-enoate?
The InChIKey is OBHXYASRCNHMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.C4H10/c1-4-6(8)10-7(9)5(2)3;1-3-4-2/h4H,1-2H2,3H3;3-4H2,1-2H3.
What are the key properties of butane;prop-2-enoyl 2-methylprop-2-enoate?
butane;prop-2-enoyl 2-methylprop-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;prop-2-enoyl 2-methylprop-2-enoate is sourced from PubChem (CID 174895083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).