6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione

C18H18O5 — CID 42993540

IUPAC6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccccc2OC(C)C)C(=O)O1
InChIInChI=1S/C18H18O5/c1-11(2)22-16-7-5-4-6-13(16)8-9-14(19)17-15(20)10-12(3)23-18(17)21/h4-11,17H,1-3H3/b9-8+
InChIKeyOJVKGRKGNXCYAF-CMDGGOBGSA-N
MW314.34 g/mol
LogP2.70
Rot. Bonds5

About 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione

6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione (PubChem CID 42993540) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione
PubChem CID42993540
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccccc2OC(C)C)C(=O)O1
InChIInChI=1S/C18H18O5/c1-11(2)22-16-7-5-4-6-13(16)8-9-14(19)17-15(20)10-12(3)23-18(17)21/h4-11,17H,1-3H3/b9-8+
InChIKeyOJVKGRKGNXCYAF-CMDGGOBGSA-N
XLogP2.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione?
The IUPAC name of 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione (CID 42993540) is 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione.
What is the SMILES notation for 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione?
The canonical SMILES for 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione is CC1=CC(=O)C(C(=O)/C=C/c2ccccc2OC(C)C)C(=O)O1.
What is the InChIKey of 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione?
The InChIKey is OJVKGRKGNXCYAF-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H18O5/c1-11(2)22-16-7-5-4-6-13(16)8-9-14(19)17-15(20)10-12(3)23-18(17)21/h4-11,17H,1-3H3/b9-8+.
What are the key properties of 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione?
6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione has a molecular weight of 314.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione is sourced from PubChem (CID 42993540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).