2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione

C27H32O3 — CID 91152691

IUPAC2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
SMILESCc1ccc(-c2cc(C)c(C3C(=O)CC(CC4CCOCC4)CC3=O)c(C)c2)cc1
InChIInChI=1S/C27H32O3/c1-17-4-6-22(7-5-17)23-12-18(2)26(19(3)13-23)27-24(28)15-21(16-25(27)29)14-20-8-10-30-11-9-20/h4-7,12-13,20-21,27H,8-11,14-16H2,1-3H3
InChIKeyUDZJFGUTNJXQKJ-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.73
Rot. Bonds4

About 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione

2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (PubChem CID 91152691) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
PubChem CID91152691
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
SMILESCc1ccc(-c2cc(C)c(C3C(=O)CC(CC4CCOCC4)CC3=O)c(C)c2)cc1
InChIInChI=1S/C27H32O3/c1-17-4-6-22(7-5-17)23-12-18(2)26(19(3)13-23)27-24(28)15-21(16-25(27)29)14-20-8-10-30-11-9-20/h4-7,12-13,20-21,27H,8-11,14-16H2,1-3H3
InChIKeyUDZJFGUTNJXQKJ-UHFFFAOYSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (CID 91152691) is 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is Cc1ccc(-c2cc(C)c(C3C(=O)CC(CC4CCOCC4)CC3=O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The InChIKey is UDZJFGUTNJXQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c1-17-4-6-22(7-5-17)23-12-18(2)26(19(3)13-23)27-24(28)15-21(16-25(27)29)14-20-8-10-30-11-9-20/h4-7,12-13,20-21,27H,8-11,14-16H2,1-3H3.
What are the key properties of 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione has a molecular weight of 404.55 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 91152691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).