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

C10H14O2 — CID 130027771

IUPAC1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1=CCOC(C)C1
InChIInChI=1S/C10H14O2/c1-3-4-10(11)9-5-6-12-8(2)7-9/h3,5,8H,1,4,6-7H2,2H3
InChIKeyPMWDNGQXTOVZPN-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.87
Rot. Bonds3

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

1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one (PubChem CID 130027771) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one
PubChem CID130027771
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1=CCOC(C)C1
InChIInChI=1S/C10H14O2/c1-3-4-10(11)9-5-6-12-8(2)7-9/h3,5,8H,1,4,6-7H2,2H3
InChIKeyPMWDNGQXTOVZPN-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Crotonyloxymethyl-2-cyclohexenone
CID 6439061
1-(5-Ethenyl-2-methyl-4,5-dihydrofuran-3-yl)ethan-1-one
CID 12579774
[(1R)-4-oxocyclohex-2-en-1-yl] acetate
CID 14228026
2-Butenoic acid,(6-oxo-1-cyclohexen-1-yl)methyl ester
CID 129222
2-(Methoxymethyl)cyclohex-2-en-1-one
CID 13005778
1-(3,6-Dihydro-2H-pyran-4-yl)ethan-1-one
CID 45085204
4-Oxocyclohex-2-en-1-yl acetate
CID 14228028
(2-Methyl-4-oxocyclohex-2-en-1-yl) acetate
CID 10986648
[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 11829833
[(1S)-4-oxocyclohex-2-en-1-yl] acetate
CID 14228027
1-Acetyl-3-ethoxy-1-cyclohexene
CID 15143066
[(1R)-2-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 52915705

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one?
The IUPAC name of 1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one (CID 130027771) is 1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one.
What is the SMILES notation for 1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one?
The canonical SMILES for 1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one is C=CCC(=O)C1=CCOC(C)C1.
What is the InChIKey of 1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one?
The InChIKey is PMWDNGQXTOVZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-4-10(11)9-5-6-12-8(2)7-9/h3,5,8H,1,4,6-7H2,2H3.
What are the key properties of 1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one?
1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one is sourced from PubChem (CID 130027771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).