2-but-3-enyl-2-methyl-3H-pyran-6-one

C10H14O2 — CID 86055264

IUPAC2-but-3-enyl-2-methyl-3H-pyran-6-one
SMILESC=CCCC1(C)CC=CC(=O)O1
InChIInChI=1S/C10H14O2/c1-3-4-7-10(2)8-5-6-9(11)12-10/h3,5-6H,1,4,7-8H2,2H3
InChIKeyWZBOBGMSQGOPAB-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.21
Rot. Bonds3

About 2-but-3-enyl-2-methyl-3H-pyran-6-one

2-but-3-enyl-2-methyl-3H-pyran-6-one (PubChem CID 86055264) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-but-3-enyl-2-methyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-but-3-enyl-2-methyl-3H-pyran-6-one
PubChem CID86055264
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-but-3-enyl-2-methyl-3H-pyran-6-one
SMILESC=CCCC1(C)CC=CC(=O)O1
InChIInChI=1S/C10H14O2/c1-3-4-7-10(2)8-5-6-9(11)12-10/h3,5-6H,1,4,7-8H2,2H3
InChIKeyWZBOBGMSQGOPAB-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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

6-propyl-5,6-dihydro-2H-pyran-2-one
CID 13949543
4,6,6-Trimethyl-5,6-dihydro-2H-pyran-2-one
CID 247461
(-)-Actinidiolide
CID 11062957
(5S)-4,8-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 21668635
Lasiolactone
CID 89352705
1-Oxaspiro(4.5)dec-3-en-2-one
CID 642952
Agn-PC-03E5J0
CID 11126831
tert-butyl (2E)-3-cyclohexylprop-2-enoate
CID 11287288
5,5-Diethylfuran-2-one
CID 12515801
1-Oxaspiro[5.5]undec-3-en-2-one
CID 19912101
(5R)-5-methyl-5-(4-methylpent-3-enyl)furan-2-one
CID 101897151
6,6-Dimethyl-5,6-dihydro-2H-pyran-2-one
CID 12553933

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-methyl-3H-pyran-6-one?
The IUPAC name of 2-but-3-enyl-2-methyl-3H-pyran-6-one (CID 86055264) is 2-but-3-enyl-2-methyl-3H-pyran-6-one.
What is the SMILES notation for 2-but-3-enyl-2-methyl-3H-pyran-6-one?
The canonical SMILES for 2-but-3-enyl-2-methyl-3H-pyran-6-one is C=CCCC1(C)CC=CC(=O)O1.
What is the InChIKey of 2-but-3-enyl-2-methyl-3H-pyran-6-one?
The InChIKey is WZBOBGMSQGOPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-4-7-10(2)8-5-6-9(11)12-10/h3,5-6H,1,4,7-8H2,2H3.
What are the key properties of 2-but-3-enyl-2-methyl-3H-pyran-6-one?
2-but-3-enyl-2-methyl-3H-pyran-6-one has a molecular weight of 166.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-methyl-3H-pyran-6-one is sourced from PubChem (CID 86055264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).