(3E)-3-propylideneoxan-2-one

C8H12O2 — CID 13398830

IUPAC(3E)-3-propylideneoxan-2-one
SMILESCC/C=C1\CCCOC1=O
InChIInChI=1S/C8H12O2/c1-2-4-7-5-3-6-10-8(7)9/h4H,2-3,5-6H2,1H3/b7-4+
InChIKeyUXNXQLUCOCWPQV-QPJJXVBHSA-N
MW140.18 g/mol
LogP1.66
Rot. Bonds1

About (3E)-3-propylideneoxan-2-one

(3E)-3-propylideneoxan-2-one (PubChem CID 13398830) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3E)-3-propylideneoxan-2-one.

Molecular Properties

Compound Name(3E)-3-propylideneoxan-2-one
PubChem CID13398830
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3E)-3-propylideneoxan-2-one
SMILESCC/C=C1\CCCOC1=O
InChIInChI=1S/C8H12O2/c1-2-4-7-5-3-6-10-8(7)9/h4H,2-3,5-6H2,1H3/b7-4+
InChIKeyUXNXQLUCOCWPQV-QPJJXVBHSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-propylideneoxan-2-one?
The IUPAC name of (3E)-3-propylideneoxan-2-one (CID 13398830) is (3E)-3-propylideneoxan-2-one.
What is the SMILES notation for (3E)-3-propylideneoxan-2-one?
The canonical SMILES for (3E)-3-propylideneoxan-2-one is CC/C=C1\CCCOC1=O.
What is the InChIKey of (3E)-3-propylideneoxan-2-one?
The InChIKey is UXNXQLUCOCWPQV-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-4-7-5-3-6-10-8(7)9/h4H,2-3,5-6H2,1H3/b7-4+.
What are the key properties of (3E)-3-propylideneoxan-2-one?
(3E)-3-propylideneoxan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-propylideneoxan-2-one is sourced from PubChem (CID 13398830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).