(3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one

C11H14O3 — CID 10058456

IUPAC(3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1COC(=O)[C@@H]1C(=O)/C=C/C
InChIInChI=1S/C11H14O3/c1-3-5-8-7-14-11(13)10(8)9(12)6-4-2/h3-4,6,8,10H,1,5,7H2,2H3/b6-4+/t8-,10-/m0/s1
InChIKeyYDHADMQUGXQCRF-KMPJEGIHSA-N
MW194.23 g/mol
LogP1.50
Rot. Bonds4

About (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one

(3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one (PubChem CID 10058456) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one
PubChem CID10058456
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1COC(=O)[C@@H]1C(=O)/C=C/C
InChIInChI=1S/C11H14O3/c1-3-5-8-7-14-11(13)10(8)9(12)6-4-2/h3-4,6,8,10H,1,5,7H2,2H3/b6-4+/t8-,10-/m0/s1
InChIKeyYDHADMQUGXQCRF-KMPJEGIHSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one (CID 10058456) is (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one is C=CC[C@H]1COC(=O)[C@@H]1C(=O)/C=C/C.
What is the InChIKey of (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one?
The InChIKey is YDHADMQUGXQCRF-KMPJEGIHSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-5-8-7-14-11(13)10(8)9(12)6-4-2/h3-4,6,8,10H,1,5,7H2,2H3/b6-4+/t8-,10-/m0/s1.
What are the key properties of (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one?
(3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one is sourced from PubChem (CID 10058456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).