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

C11H14O3 — CID 134968643

IUPAC(3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@]1(C(=O)/C=C/C)CCOC1=O
InChIInChI=1S/C11H14O3/c1-3-5-9(12)11(6-4-2)7-8-14-10(11)13/h3-5H,2,6-8H2,1H3/b5-3+/t11-/m1/s1
InChIKeyLXRPKPVJUKLRJA-JOAKQRRISA-N
MW194.23 g/mol
LogP1.64
Rot. Bonds4

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

(3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one (PubChem CID 134968643) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one
PubChem CID134968643
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@]1(C(=O)/C=C/C)CCOC1=O
InChIInChI=1S/C11H14O3/c1-3-5-9(12)11(6-4-2)7-8-14-10(11)13/h3-5H,2,6-8H2,1H3/b5-3+/t11-/m1/s1
InChIKeyLXRPKPVJUKLRJA-JOAKQRRISA-N
XLogP1.64
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 ≤ 51.64
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 (3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one?
The IUPAC name of (3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one (CID 134968643) is (3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one?
The canonical SMILES for (3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one is C=CC[C@]1(C(=O)/C=C/C)CCOC1=O.
What is the InChIKey of (3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one?
The InChIKey is LXRPKPVJUKLRJA-JOAKQRRISA-N. The full InChI is InChI=1S/C11H14O3/c1-3-5-9(12)11(6-4-2)7-8-14-10(11)13/h3-5H,2,6-8H2,1H3/b5-3+/t11-/m1/s1.
What are the key properties of (3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one?
(3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 134968643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).