ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate

C14H20O4 — CID 101429116

IUPACethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate
SMILESCCCC1=C(/C=C/C(=O)OCC)C(=O)C(C)(C)O1
InChIInChI=1S/C14H20O4/c1-5-7-11-10(8-9-12(15)17-6-2)13(16)14(3,4)18-11/h8-9H,5-7H2,1-4H3/b9-8+
InChIKeyPUTABMRBBNAGDL-CMDGGOBGSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds5

About ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate

ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate (PubChem CID 101429116) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate
PubChem CID101429116
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate
SMILESCCCC1=C(/C=C/C(=O)OCC)C(=O)C(C)(C)O1
InChIInChI=1S/C14H20O4/c1-5-7-11-10(8-9-12(15)17-6-2)13(16)14(3,4)18-11/h8-9H,5-7H2,1-4H3/b9-8+
InChIKeyPUTABMRBBNAGDL-CMDGGOBGSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
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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Related Compounds

Aspersclerotiorone A
CID 139590802
Aspersclerotiorone B
CID 139590803
(1,4,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169750
Tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 15642661
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
2,6-Dimethyl-4-n-propyl-2-acetoxy-cyclohexadienon
CID 129647068
methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
CID 146018831
ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
CID 146018833
1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate
CID 101382182
butyl (E)-3-(5-methoxy-6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 23053567
ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate
CID 59386255
Butyl 3-(5-methoxy-6-oxocyclohexa-1,3-dien-1-yl)prop-2-enoate
CID 67946415

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate (CID 101429116) is ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate is CCCC1=C(/C=C/C(=O)OCC)C(=O)C(C)(C)O1.
What is the InChIKey of ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate?
The InChIKey is PUTABMRBBNAGDL-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-7-11-10(8-9-12(15)17-6-2)13(16)14(3,4)18-11/h8-9H,5-7H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate?
ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate is sourced from PubChem (CID 101429116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).