6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione

C18H22O4 — CID 11779681

IUPAC6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(O)cc2)(C2CCCC2)C1
InChIInChI=1S/C18H22O4/c19-15-7-5-13(6-8-15)9-10-18(14-3-1-2-4-14)12-16(20)11-17(21)22-18/h5-8,14,19H,1-4,9-12H2
InChIKeyCFIQCJBHVRVOKY-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.16
Rot. Bonds4

About 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 11779681) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
PubChem CID11779681
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(O)cc2)(C2CCCC2)C1
InChIInChI=1S/C18H22O4/c19-15-7-5-13(6-8-15)9-10-18(14-3-1-2-4-14)12-16(20)11-17(21)22-18/h5-8,14,19H,1-4,9-12H2
InChIKeyCFIQCJBHVRVOKY-UHFFFAOYSA-N
XLogP3.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 11779681) is 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is O=C1CC(=O)OC(CCc2ccc(O)cc2)(C2CCCC2)C1.
What is the InChIKey of 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is CFIQCJBHVRVOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c19-15-7-5-13(6-8-15)9-10-18(14-3-1-2-4-14)12-16(20)11-17(21)22-18/h5-8,14,19H,1-4,9-12H2.
What are the key properties of 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 302.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 11779681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).