[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate

C24H22O4 — CID 46904837

IUPAC[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate
SMILESCC1(C)CC(=O)C=C(c2ccc(COC(=O)/C=C/c3ccccc3)cc2)C1=O
InChIInChI=1S/C24H22O4/c1-24(2)15-20(25)14-21(23(24)27)19-11-8-18(9-12-19)16-28-22(26)13-10-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3/b13-10+
InChIKeyBNWUXCSPNXGJDW-JLHYYAGUSA-N
MW374.44 g/mol
LogP4.39
Rot. Bonds5

About [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate

[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 46904837) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate
PubChem CID46904837
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate
SMILESCC1(C)CC(=O)C=C(c2ccc(COC(=O)/C=C/c3ccccc3)cc2)C1=O
InChIInChI=1S/C24H22O4/c1-24(2)15-20(25)14-21(23(24)27)19-11-8-18(9-12-19)16-28-22(26)13-10-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3/b13-10+
InChIKeyBNWUXCSPNXGJDW-JLHYYAGUSA-N
XLogP4.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate (CID 46904837) is [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate is CC1(C)CC(=O)C=C(c2ccc(COC(=O)/C=C/c3ccccc3)cc2)C1=O.
What is the InChIKey of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is BNWUXCSPNXGJDW-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H22O4/c1-24(2)15-20(25)14-21(23(24)27)19-11-8-18(9-12-19)16-28-22(26)13-10-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3/b13-10+.
What are the key properties of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate?
[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 374.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 46904837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).