butyl 2-oxo-4-propoxybut-3-enoate

C11H18O4 — CID 86213510

IUPACbutyl 2-oxo-4-propoxybut-3-enoate
SMILESCCCCOC(=O)C(=O)C=COCCC
InChIInChI=1S/C11H18O4/c1-3-5-8-15-11(13)10(12)6-9-14-7-4-2/h6,9H,3-5,7-8H2,1-2H3
InChIKeyRZXUBUHVWVRBEZ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds8

About butyl 2-oxo-4-propoxybut-3-enoate

butyl 2-oxo-4-propoxybut-3-enoate (PubChem CID 86213510) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is butyl 2-oxo-4-propoxybut-3-enoate.

Molecular Properties

Compound Namebutyl 2-oxo-4-propoxybut-3-enoate
PubChem CID86213510
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namebutyl 2-oxo-4-propoxybut-3-enoate
SMILESCCCCOC(=O)C(=O)C=COCCC
InChIInChI=1S/C11H18O4/c1-3-5-8-15-11(13)10(12)6-9-14-7-4-2/h6,9H,3-5,7-8H2,1-2H3
InChIKeyRZXUBUHVWVRBEZ-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-butoxy-2-oxobut-3-enoate
CID 86213496
methyl 4-butoxy-2-oxobut-3-enoate
CID 72805302
butyl 3-butoxyprop-2-enoate
CID 54529096
butyl 2,3-dioxopropanoate
CID 11252149
3-butoxyprop-2-enamide
CID 54167422
(E)-3-butoxyprop-2-enoyl chloride
CID 18183470
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;dibutyl oxalate
CID 175057200
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
butyl hydrogen carbonate
CID 157271096
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486

Frequently Asked Questions

What is the IUPAC name of butyl 2-oxo-4-propoxybut-3-enoate?
The IUPAC name of butyl 2-oxo-4-propoxybut-3-enoate (CID 86213510) is butyl 2-oxo-4-propoxybut-3-enoate.
What is the SMILES notation for butyl 2-oxo-4-propoxybut-3-enoate?
The canonical SMILES for butyl 2-oxo-4-propoxybut-3-enoate is CCCCOC(=O)C(=O)C=COCCC.
What is the InChIKey of butyl 2-oxo-4-propoxybut-3-enoate?
The InChIKey is RZXUBUHVWVRBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-5-8-15-11(13)10(12)6-9-14-7-4-2/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of butyl 2-oxo-4-propoxybut-3-enoate?
butyl 2-oxo-4-propoxybut-3-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-oxo-4-propoxybut-3-enoate is sourced from PubChem (CID 86213510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).