(5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate

C16H16O4 — CID 835957

IUPAC(5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccc(=O)oc2)c1
InChIInChI=1S/C16H16O4/c1-10(2)13-6-4-11(3)8-14(13)20-16(18)12-5-7-15(17)19-9-12/h4-10H,1-3H3
InChIKeyQJWHCNDMMYODAZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.29
Rot. Bonds3

About (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate

(5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate (PubChem CID 835957) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate
PubChem CID835957
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccc(=O)oc2)c1
InChIInChI=1S/C16H16O4/c1-10(2)13-6-4-11(3)8-14(13)20-16(18)12-5-7-15(17)19-9-12/h4-10H,1-3H3
InChIKeyQJWHCNDMMYODAZ-UHFFFAOYSA-N
XLogP3.29
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate (CID 835957) is (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate is Cc1ccc(C(C)C)c(OC(=O)c2ccc(=O)oc2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate?
The InChIKey is QJWHCNDMMYODAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-10(2)13-6-4-11(3)8-14(13)20-16(18)12-5-7-15(17)19-9-12/h4-10H,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate?
(5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 6-oxopyran-3-carboxylate is sourced from PubChem (CID 835957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).