2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one

C20H30O2 — CID 70400962

IUPAC2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one
SMILESCC(C)C=CC1=COC(C=CC(C)C)C(C=CC(C)C)C1=O
InChIInChI=1S/C20H30O2/c1-14(2)7-10-17-13-22-19(12-9-16(5)6)18(20(17)21)11-8-15(3)4/h7-16,18-19H,1-6H3
InChIKeyIACXHPAEEAZSSU-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.09
Rot. Bonds6

About 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one

2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one (PubChem CID 70400962) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one
PubChem CID70400962
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one
SMILESCC(C)C=CC1=COC(C=CC(C)C)C(C=CC(C)C)C1=O
InChIInChI=1S/C20H30O2/c1-14(2)7-10-17-13-22-19(12-9-16(5)6)18(20(17)21)11-8-15(3)4/h7-16,18-19H,1-6H3
InChIKeyIACXHPAEEAZSSU-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.09
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

2,3-dihydro-2,3,5-trimethyl-6-(1-methyl-1-butenyl)-4H-pyran-4-one
CID 14477211
5-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one
CID 24829035
5-Methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one
CID 91580224
6-[(E)-but-1-enyl]-2,3,5-trimethyl-2,3-dihydropyran-4-one
CID 21286950
4a,8a-Dihydrochromen-4-one
CID 22666355
4-(5-methyl-2H-pyran-2-yl)pentan-2-one
CID 22899288
2,3-dihydro-2,3,5-trimethyl-6-(3-methyl-1-propenyl)-4H-pyran-4-one
CID 53841034
2,3,5-Trimethyl-6-pent-2-en-2-yl-2,3-dihydropyran-4-one
CID 54478558
3,10a-dihydro-2H-benzo[c][1]benzoxepin-11-one
CID 57091012
3-Methyl-4a,8a-dihydrochromen-4-one
CID 57887871
3-(3-Methylbutylidene)-1,3a-dihydro-2-benzofuran-4-one
CID 67494157
(2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one
CID 70400960

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one?
The IUPAC name of 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one (CID 70400962) is 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one?
The canonical SMILES for 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one is CC(C)C=CC1=COC(C=CC(C)C)C(C=CC(C)C)C1=O.
What is the InChIKey of 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one?
The InChIKey is IACXHPAEEAZSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)7-10-17-13-22-19(12-9-16(5)6)18(20(17)21)11-8-15(3)4/h7-16,18-19H,1-6H3.
What are the key properties of 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one?
2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one has a molecular weight of 302.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 70400962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).