(3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione

C16H14O4 — CID 98701531

IUPAC(3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)[C@@H](C(=O)/C=C\c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C16H14O4/c1-10-3-5-12(6-4-10)7-8-13(17)15-14(18)9-11(2)20-16(15)19/h3-9,15H,1-2H3/b8-7-/t15-/m1/s1
InChIKeyZSJDOBVCASTQRL-ZPIQOJFGSA-N
MW270.28 g/mol
LogP2.22
Rot. Bonds3

About (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione

(3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione (PubChem CID 98701531) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione.

Molecular Properties

Compound Name(3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione
PubChem CID98701531
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)[C@@H](C(=O)/C=C\c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C16H14O4/c1-10-3-5-12(6-4-10)7-8-13(17)15-14(18)9-11(2)20-16(15)19/h3-9,15H,1-2H3/b8-7-/t15-/m1/s1
InChIKeyZSJDOBVCASTQRL-ZPIQOJFGSA-N
XLogP2.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione?
The IUPAC name of (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione (CID 98701531) is (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione.
What is the SMILES notation for (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione?
The canonical SMILES for (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione is CC1=CC(=O)[C@@H](C(=O)/C=C\c2ccc(C)cc2)C(=O)O1.
What is the InChIKey of (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione?
The InChIKey is ZSJDOBVCASTQRL-ZPIQOJFGSA-N. The full InChI is InChI=1S/C16H14O4/c1-10-3-5-12(6-4-10)7-8-13(17)15-14(18)9-11(2)20-16(15)19/h3-9,15H,1-2H3/b8-7-/t15-/m1/s1.
What are the key properties of (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione?
(3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione has a molecular weight of 270.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione is sourced from PubChem (CID 98701531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).