3-(3-methylbenzoyl)oxolane-2,4-dione

C12H10O4 — CID 90932997

IUPAC3-(3-methylbenzoyl)oxolane-2,4-dione
SMILESCc1cccc(C(=O)C2C(=O)COC2=O)c1
InChIInChI=1S/C12H10O4/c1-7-3-2-4-8(5-7)11(14)10-9(13)6-16-12(10)15/h2-5,10H,6H2,1H3
InChIKeyJPZWVFZDANUKCT-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.92
Rot. Bonds2

About 3-(3-methylbenzoyl)oxolane-2,4-dione

3-(3-methylbenzoyl)oxolane-2,4-dione (PubChem CID 90932997) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-(3-methylbenzoyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(3-methylbenzoyl)oxolane-2,4-dione
PubChem CID90932997
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name3-(3-methylbenzoyl)oxolane-2,4-dione
SMILESCc1cccc(C(=O)C2C(=O)COC2=O)c1
InChIInChI=1S/C12H10O4/c1-7-3-2-4-8(5-7)11(14)10-9(13)6-16-12(10)15/h2-5,10H,6H2,1H3
InChIKeyJPZWVFZDANUKCT-UHFFFAOYSA-N
XLogP0.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylcyclopropyl)-(3-methylphenyl)methanone
CID 65420816
(3,5-dimethylcyclohexyl)-(3-methylphenyl)methanone
CID 64728480
(3-methylphenyl)-(oxan-2-yl)methanone
CID 114962654
bis(3-methylphenyl)methanone
CID 17848
(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950874
3-methyl-N,N-bis(trideuteriomethyl)benzamide
CID 167709287
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
3-methylbenzenecarboselenoic Se-acid
CID 166513879
2-(1,3-dioxolan-2-yl)-1-(3-methylphenyl)ethanone
CID 66570584
3-methylbenzoic acid;3-methylideneoxiran-2-one
CID 174975521
2,3-dihydro-1-benzothiophen-3-yl-(3-methylphenyl)methanone
CID 105079264

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbenzoyl)oxolane-2,4-dione?
The IUPAC name of 3-(3-methylbenzoyl)oxolane-2,4-dione (CID 90932997) is 3-(3-methylbenzoyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(3-methylbenzoyl)oxolane-2,4-dione?
The canonical SMILES for 3-(3-methylbenzoyl)oxolane-2,4-dione is Cc1cccc(C(=O)C2C(=O)COC2=O)c1.
What is the InChIKey of 3-(3-methylbenzoyl)oxolane-2,4-dione?
The InChIKey is JPZWVFZDANUKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-7-3-2-4-8(5-7)11(14)10-9(13)6-16-12(10)15/h2-5,10H,6H2,1H3.
What are the key properties of 3-(3-methylbenzoyl)oxolane-2,4-dione?
3-(3-methylbenzoyl)oxolane-2,4-dione has a molecular weight of 218.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbenzoyl)oxolane-2,4-dione is sourced from PubChem (CID 90932997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).