(E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one

C9H12O2 — CID 18689527

IUPAC(E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=CCOCC1
InChIInChI=1S/C9H12O2/c1-8(10)2-3-9-4-6-11-7-5-9/h2-4H,5-7H2,1H3/b3-2+
InChIKeyIHPHWHMPVAZYDE-NSCUHMNNSA-N
MW152.19 g/mol
LogP1.48
Rot. Bonds2

About (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one

(E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one (PubChem CID 18689527) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one
PubChem CID18689527
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=CCOCC1
InChIInChI=1S/C9H12O2/c1-8(10)2-3-9-4-6-11-7-5-9/h2-4H,5-7H2,1H3/b3-2+
InChIKeyIHPHWHMPVAZYDE-NSCUHMNNSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.48
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 (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one (CID 18689527) is (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one is CC(=O)/C=C/C1=CCOCC1.
What is the InChIKey of (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one?
The InChIKey is IHPHWHMPVAZYDE-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12O2/c1-8(10)2-3-9-4-6-11-7-5-9/h2-4H,5-7H2,1H3/b3-2+.
What are the key properties of (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one?
(E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one is sourced from PubChem (CID 18689527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).