(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate

C17H20O5 — CID 22922395

IUPAC(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate
SMILESCC1=CC(OC(=O)c2ccc(O)cc2)C(O)C(C)(C)CC1=O
InChIInChI=1S/C17H20O5/c1-10-8-14(15(20)17(2,3)9-13(10)19)22-16(21)11-4-6-12(18)7-5-11/h4-8,14-15,18,20H,9H2,1-3H3
InChIKeyWRUGYJBCBYDBLU-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.22
Rot. Bonds2

About (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate

(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate (PubChem CID 22922395) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate.

Molecular Properties

Compound Name(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate
PubChem CID22922395
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate
SMILESCC1=CC(OC(=O)c2ccc(O)cc2)C(O)C(C)(C)CC1=O
InChIInChI=1S/C17H20O5/c1-10-8-14(15(20)17(2,3)9-13(10)19)22-16(21)11-4-6-12(18)7-5-11/h4-8,14-15,18,20H,9H2,1-3H3
InChIKeyWRUGYJBCBYDBLU-UHFFFAOYSA-N
XLogP2.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate?
The IUPAC name of (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate (CID 22922395) is (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate.
What is the SMILES notation for (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate?
The canonical SMILES for (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate is CC1=CC(OC(=O)c2ccc(O)cc2)C(O)C(C)(C)CC1=O.
What is the InChIKey of (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate?
The InChIKey is WRUGYJBCBYDBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-10-8-14(15(20)17(2,3)9-13(10)19)22-16(21)11-4-6-12(18)7-5-11/h4-8,14-15,18,20H,9H2,1-3H3.
What are the key properties of (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate?
(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate has a molecular weight of 304.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate is sourced from PubChem (CID 22922395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).