2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one

C14H20O2 — CID 11975720

IUPAC2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one
SMILESC=CCC1(CC=C)C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C14H20O2/c1-5-8-14(9-6-2)10-7-12(15)13(16-14)11(3)4/h5-7,10-11,13H,1-2,8-9H2,3-4H3
InChIKeyIMANFAOEBLDWTH-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.06
Rot. Bonds5

About 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one

2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one (PubChem CID 11975720) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one.

Molecular Properties

Compound Name2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one
PubChem CID11975720
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one
SMILESC=CCC1(CC=C)C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C14H20O2/c1-5-8-14(9-6-2)10-7-12(15)13(16-14)11(3)4/h5-7,10-11,13H,1-2,8-9H2,3-4H3
InChIKeyIMANFAOEBLDWTH-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.06
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

Kcg 1
CID 126411
1-Methoxybicyclo(3.2.0)hepta-3,6-dien-2-one
CID 134779
(2R,6S)-6-methyl-2-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 15038122
2-methyl-3-(5-oxo-2H-pyran-2-yl)propanal
CID 44351567
2-methyl-3-(6-methyl-5-oxo-2H-pyran-2-yl)propanal
CID 44351602
(2R,6S)-6-hydroxy-2-propan-2-yl-6-prop-2-enylpyran-3-one
CID 11975691
(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one
CID 45139862
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
6-Acetyl-2,3,6-trimethyl-5,6-dihydropyran
CID 129792870
6-Methyl-6-propan-2-ylpyran-2,5-dione
CID 135075553
1-(6-Methyl-2,5-dihydropyran-6-yl)pent-4-en-1-one
CID 10607470
(2R)-2-[(2R,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 15727107

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one?
The IUPAC name of 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one (CID 11975720) is 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one.
What is the SMILES notation for 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one?
The canonical SMILES for 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one is C=CCC1(CC=C)C=CC(=O)C(C(C)C)O1.
What is the InChIKey of 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one?
The InChIKey is IMANFAOEBLDWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-8-14(9-6-2)10-7-12(15)13(16-14)11(3)4/h5-7,10-11,13H,1-2,8-9H2,3-4H3.
What are the key properties of 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one?
2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one has a molecular weight of 220.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one is sourced from PubChem (CID 11975720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).