3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one

C19H20O4 — CID 6478368

IUPAC3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
SMILESCOC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C
InChIInChI=1S/C19H20O4/c1-12-16(21)15(17(22)19(2,3)18(12)23-4)14(20)11-10-13-8-6-5-7-9-13/h5-11,21H,1-4H3/b11-10+
InChIKeyATPDRDNAXQXSQJ-ZHACJKMWSA-N
MW312.37 g/mol
LogP3.61
Rot. Bonds4

About 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one

3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one (PubChem CID 6478368) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
PubChem CID6478368
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
SMILESCOC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C
InChIInChI=1S/C19H20O4/c1-12-16(21)15(17(22)19(2,3)18(12)23-4)14(20)11-10-13-8-6-5-7-9-13/h5-11,21H,1-4H3/b11-10+
InChIKeyATPDRDNAXQXSQJ-ZHACJKMWSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one (CID 6478368) is 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one is COC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C.
What is the InChIKey of 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The InChIKey is ATPDRDNAXQXSQJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H20O4/c1-12-16(21)15(17(22)19(2,3)18(12)23-4)14(20)11-10-13-8-6-5-7-9-13/h5-11,21H,1-4H3/b11-10+.
What are the key properties of 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 312.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 6478368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).