1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one

C10H14O2 — CID 103455488

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1=COCCC1
InChIInChI=1S/C10H14O2/c1-8(2)6-10(11)9-4-3-5-12-7-9/h6-7H,3-5H2,1-2H3
InChIKeyNZBREKDWVBYPLA-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds2

About 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one

1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one (PubChem CID 103455488) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one
PubChem CID103455488
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1=COCCC1
InChIInChI=1S/C10H14O2/c1-8(2)6-10(11)9-4-3-5-12-7-9/h6-7H,3-5H2,1-2H3
InChIKeyNZBREKDWVBYPLA-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.22
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 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one (CID 103455488) is 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)C1=COCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one?
The InChIKey is NZBREKDWVBYPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-8(2)6-10(11)9-4-3-5-12-7-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one?
1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 103455488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).