1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one

C9H12O2 — CID 46193577

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1=CCCCO1
InChIInChI=1S/C9H12O2/c1-7(2)9(10)8-5-3-4-6-11-8/h5H,1,3-4,6H2,2H3
InChIKeyMBNYSTQYBRVIPQ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.83
Rot. Bonds2

About 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one

1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one (PubChem CID 46193577) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one
PubChem CID46193577
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1=CCCCO1
InChIInChI=1S/C9H12O2/c1-7(2)9(10)8-5-3-4-6-11-8/h5H,1,3-4,6H2,2H3
InChIKeyMBNYSTQYBRVIPQ-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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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Related Compounds

2,3-Dimethoxy-5-methyl-1,4-benzoquinone
CID 69068
2-Methoxy-5-methyl-1,4-benzoquinone
CID 11958
2-Methoxy-6-Methyl-1,4-Benzoquinone
CID 101355
Aurantiogliocladin
CID 12299893
Lztwxxjtdlqtat-uhfffaoysa-
CID 21592367
2-Hydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 14381939
5-methoxy-2-methyl-4H-pyran-4-one
CID 235379
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
CID 10902296
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 21587070
5-methoxy-3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 145949317
2,5-Diethoxycyclohexa-2,5-diene-1,4-dione
CID 292230
2-Methoxy-3-methyl-1,4-benzoquinone
CID 10931620

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one (CID 46193577) is 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one?
The InChIKey is MBNYSTQYBRVIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(2)9(10)8-5-3-4-6-11-8/h5H,1,3-4,6H2,2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one?
1-(3,4-dihydro-2H-pyran-6-yl)-2-methylprop-2-en-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.83, 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-6-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 46193577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).