[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate

C23H24O6 — CID 53482473

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate
SMILESCC(=O)/C=C/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C23H24O6/c1-14(8-7-9-15(2)24)22(28)29-13-23(3,4)12-18-19(25)16-10-5-6-11-17(16)20(26)21(18)27/h5-11,25H,12-13H2,1-4H3/b9-7+,14-8+
InChIKeyIJRPTRWBXQJWHZ-AITIXOJYSA-N
MW396.44 g/mol
LogP3.77
Rot. Bonds7

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate (PubChem CID 53482473) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate
PubChem CID53482473
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate
SMILESCC(=O)/C=C/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C23H24O6/c1-14(8-7-9-15(2)24)22(28)29-13-23(3,4)12-18-19(25)16-10-5-6-11-17(16)20(26)21(18)27/h5-11,25H,12-13H2,1-4H3/b9-7+,14-8+
InChIKeyIJRPTRWBXQJWHZ-AITIXOJYSA-N
XLogP3.77
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate (CID 53482473) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate is CC(=O)/C=C/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate?
The InChIKey is IJRPTRWBXQJWHZ-AITIXOJYSA-N. The full InChI is InChI=1S/C23H24O6/c1-14(8-7-9-15(2)24)22(28)29-13-23(3,4)12-18-19(25)16-10-5-6-11-17(16)20(26)21(18)27/h5-11,25H,12-13H2,1-4H3/b9-7+,14-8+.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate has a molecular weight of 396.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate is sourced from PubChem (CID 53482473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).