(3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one

C11H14O2 — CID 57379199

IUPAC(3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
SMILESC=C/C=C/C1C/C(=C\CC)C(=O)O1
InChIInChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+
InChIKeyFLPXJQDIMZROKJ-PDTNFJSOSA-N
MW178.23 g/mol
LogP2.38
Rot. Bonds3

About (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one

(3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one (PubChem CID 57379199) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one.

Molecular Properties

Compound Name(3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
PubChem CID57379199
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
SMILESC=C/C=C/C1C/C(=C\CC)C(=O)O1
InChIInChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+
InChIKeyFLPXJQDIMZROKJ-PDTNFJSOSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one?
The IUPAC name of (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one (CID 57379199) is (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one.
What is the SMILES notation for (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one?
The canonical SMILES for (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one is C=C/C=C/C1C/C(=C\CC)C(=O)O1.
What is the InChIKey of (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one?
The InChIKey is FLPXJQDIMZROKJ-PDTNFJSOSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+.
What are the key properties of (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one?
(3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one is sourced from PubChem (CID 57379199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).