3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one

C21H26O4 — CID 155540911

IUPAC3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one
SMILESCC(=O)CC(c1c(O)c2ccccc2oc1=O)C1CCCCCCC1
InChIInChI=1S/C21H26O4/c1-14(22)13-17(15-9-5-3-2-4-6-10-15)19-20(23)16-11-7-8-12-18(16)25-21(19)24/h7-8,11-12,15,17,23H,2-6,9-10,13H2,1H3
InChIKeyGYGPNWSMDBCPED-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.92
Rot. Bonds4

About 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one

3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one (PubChem CID 155540911) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one
PubChem CID155540911
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one
SMILESCC(=O)CC(c1c(O)c2ccccc2oc1=O)C1CCCCCCC1
InChIInChI=1S/C21H26O4/c1-14(22)13-17(15-9-5-3-2-4-6-10-15)19-20(23)16-11-7-8-12-18(16)25-21(19)24/h7-8,11-12,15,17,23H,2-6,9-10,13H2,1H3
InChIKeyGYGPNWSMDBCPED-UHFFFAOYSA-N
XLogP4.92
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one?
The IUPAC name of 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one (CID 155540911) is 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one.
What is the SMILES notation for 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one?
The canonical SMILES for 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one is CC(=O)CC(c1c(O)c2ccccc2oc1=O)C1CCCCCCC1.
What is the InChIKey of 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one?
The InChIKey is GYGPNWSMDBCPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-14(22)13-17(15-9-5-3-2-4-6-10-15)19-20(23)16-11-7-8-12-18(16)25-21(19)24/h7-8,11-12,15,17,23H,2-6,9-10,13H2,1H3.
What are the key properties of 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one?
3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one has a molecular weight of 342.44 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one is sourced from PubChem (CID 155540911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).