(5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate

C13H16O4 — CID 21488849

IUPAC(5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate
SMILESC=CCOC1=CC(=O)CC(OC(=O)CC=C)C1
InChIInChI=1S/C13H16O4/c1-3-5-13(15)17-12-8-10(14)7-11(9-12)16-6-4-2/h3-4,7,12H,1-2,5-6,8-9H2
InChIKeyLPXNJIZNPKCZTG-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.92
Rot. Bonds6

About (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate

(5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate (PubChem CID 21488849) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate.

Molecular Properties

Compound Name(5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate
PubChem CID21488849
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate
SMILESC=CCOC1=CC(=O)CC(OC(=O)CC=C)C1
InChIInChI=1S/C13H16O4/c1-3-5-13(15)17-12-8-10(14)7-11(9-12)16-6-4-2/h3-4,7,12H,1-2,5-6,8-9H2
InChIKeyLPXNJIZNPKCZTG-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate?
The IUPAC name of (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate (CID 21488849) is (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate.
What is the SMILES notation for (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate?
The canonical SMILES for (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate is C=CCOC1=CC(=O)CC(OC(=O)CC=C)C1.
What is the InChIKey of (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate?
The InChIKey is LPXNJIZNPKCZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-5-13(15)17-12-8-10(14)7-11(9-12)16-6-4-2/h3-4,7,12H,1-2,5-6,8-9H2.
What are the key properties of (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate?
(5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate is sourced from PubChem (CID 21488849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).