4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate

C12H18O4 — CID 123849782

IUPAC4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(=C)C(C)=O
InChIInChI=1S/C12H18O4/c1-4-12(14)16-8-6-5-7-15-9-10(2)11(3)13/h4H,1-2,5-9H2,3H3
InChIKeyREALSXCBQMNLPT-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.66
Rot. Bonds9

About 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate

4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate (PubChem CID 123849782) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate.

Molecular Properties

Compound Name4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate
PubChem CID123849782
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(=C)C(C)=O
InChIInChI=1S/C12H18O4/c1-4-12(14)16-8-6-5-7-15-9-10(2)11(3)13/h4H,1-2,5-9H2,3H3
InChIKeyREALSXCBQMNLPT-UHFFFAOYSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.66
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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Related Compounds

(2-Methylidene-3-oxobutyl) 2-methylprop-2-enoate
CID 85554070
Butyl prop-2-enoate--methyl 2-methylprop-2-enoate (1/1)
CID 62802
Butyl prop-2-enoate--prop-2-en-1-yl 2-methylprop-2-enoate (1/1)
CID 6454205
Butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene
CID 6454929
Butyl 2-methylprop-2-enoate;butyl prop-2-enoate
CID 18432088
3-Buten-2-one, 3-[(acetyloxy)methyl]-(9CI)
CID 11275055
4-(Methacryloyloxy)butyl acetoacetate
CID 23115905
Butyl prop-2-enoate;ethyl 2-methylprop-2-enoate
CID 19710912
Butyl 2-methylprop-2-enoate;ethyl prop-2-enoate
CID 19801527
Butyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 21808006
Butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene
CID 87374443
Butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
CID 88233683

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate?
The IUPAC name of 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate (CID 123849782) is 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate.
What is the SMILES notation for 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate?
The canonical SMILES for 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate is C=CC(=O)OCCCCOCC(=C)C(C)=O.
What is the InChIKey of 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate?
The InChIKey is REALSXCBQMNLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-12(14)16-8-6-5-7-15-9-10(2)11(3)13/h4H,1-2,5-9H2,3H3.
What are the key properties of 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate?
4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylidene-3-oxobutoxy)butyl prop-2-enoate is sourced from PubChem (CID 123849782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).