5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one

C14H18O3 — CID 91252025

IUPAC5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one
SMILESCC=CC1=C(C)CC(C(=O)C(C)=CC)C(=O)O1
InChIInChI=1S/C14H18O3/c1-5-7-12-10(4)8-11(14(16)17-12)13(15)9(3)6-2/h5-7,11H,8H2,1-4H3
InChIKeyIMYLQIDBWOGDKC-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.93
Rot. Bonds3

About 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one

5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one (PubChem CID 91252025) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one
PubChem CID91252025
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one
SMILESCC=CC1=C(C)CC(C(=O)C(C)=CC)C(=O)O1
InChIInChI=1S/C14H18O3/c1-5-7-12-10(4)8-11(14(16)17-12)13(15)9(3)6-2/h5-7,11H,8H2,1-4H3
InChIKeyIMYLQIDBWOGDKC-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Ethyl-3-(2-methylpropyl)-2H-pyran-2-one
CID 167669
Nocapyrone H
CID 71604594
Elijopyrone D
CID 21774263
methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate
CID 135467830
Ascosalipyrone
CID 54687513
Elijopyrone C
CID 21774260
Elijopyrone B
CID 21774262
Phomapyrone B
CID 54676992
6-But-2-en-2-yl-3-(2-methylpropyl)pyran-2-one
CID 78129751
5-Methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one
CID 156581621
(+)-8-Acetoxycarvone
CID 157009950
4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one
CID 54706338

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one?
The IUPAC name of 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one (CID 91252025) is 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one.
What is the SMILES notation for 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one?
The canonical SMILES for 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one is CC=CC1=C(C)CC(C(=O)C(C)=CC)C(=O)O1.
What is the InChIKey of 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one?
The InChIKey is IMYLQIDBWOGDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-7-12-10(4)8-11(14(16)17-12)13(15)9(3)6-2/h5-7,11H,8H2,1-4H3.
What are the key properties of 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one?
5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one is sourced from PubChem (CID 91252025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).