(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate

C16H18O3 — CID 1474654

IUPAC(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C16H18O3/c1-11-4-6-12(7-5-11)15(18)19-14-8-13(17)9-16(2,3)10-14/h4-8H,9-10H2,1-3H3
InChIKeyWULVYUZAMHODCN-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.42
Rot. Bonds2

About (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate

(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate (PubChem CID 1474654) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate
PubChem CID1474654
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C16H18O3/c1-11-4-6-12(7-5-11)15(18)19-14-8-13(17)9-16(2,3)10-14/h4-8H,9-10H2,1-3H3
InChIKeyWULVYUZAMHODCN-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate?
The IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate (CID 1474654) is (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate.
What is the SMILES notation for (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate?
The canonical SMILES for (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate is Cc1ccc(C(=O)OC2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate?
The InChIKey is WULVYUZAMHODCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-11-4-6-12(7-5-11)15(18)19-14-8-13(17)9-16(2,3)10-14/h4-8H,9-10H2,1-3H3.
What are the key properties of (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate?
(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate has a molecular weight of 258.32 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate is sourced from PubChem (CID 1474654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).