4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione

C18H22O3 — CID 66849488

IUPAC4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione
SMILESC=C(C)C(=O)C(O)(Cc1cc(C)ccc1C)C(=O)C(=C)C
InChIInChI=1S/C18H22O3/c1-11(2)16(19)18(21,17(20)12(3)4)10-15-9-13(5)7-8-14(15)6/h7-9,21H,1,3,10H2,2,4-6H3
InChIKeyFOZKEPGYQOIIRV-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.87
Rot. Bonds6

About 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione

4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione (PubChem CID 66849488) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione
PubChem CID66849488
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione
SMILESC=C(C)C(=O)C(O)(Cc1cc(C)ccc1C)C(=O)C(=C)C
InChIInChI=1S/C18H22O3/c1-11(2)16(19)18(21,17(20)12(3)4)10-15-9-13(5)7-8-14(15)6/h7-9,21H,1,3,10H2,2,4-6H3
InChIKeyFOZKEPGYQOIIRV-UHFFFAOYSA-N
XLogP2.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione (CID 66849488) is 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione is C=C(C)C(=O)C(O)(Cc1cc(C)ccc1C)C(=O)C(=C)C.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione?
The InChIKey is FOZKEPGYQOIIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-11(2)16(19)18(21,17(20)12(3)4)10-15-9-13(5)7-8-14(15)6/h7-9,21H,1,3,10H2,2,4-6H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione?
4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione has a molecular weight of 286.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 66849488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).