3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one

C23H32O3 — CID 155773719

IUPAC3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one
SMILESCCCCc1cc2c(O)cc(C3(CCCC)CCCCC3)cc2oc1=O
InChIInChI=1S/C23H32O3/c1-3-5-10-17-14-19-20(24)15-18(16-21(19)26-22(17)25)23(11-6-4-2)12-8-7-9-13-23/h14-16,24H,3-13H2,1-2H3
InChIKeyZSDRKMOWPYPBBK-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.23
Rot. Bonds7

About 3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one

3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one (PubChem CID 155773719) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one.

Molecular Properties

Compound Name3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one
PubChem CID155773719
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one
SMILESCCCCc1cc2c(O)cc(C3(CCCC)CCCCC3)cc2oc1=O
InChIInChI=1S/C23H32O3/c1-3-5-10-17-14-19-20(24)15-18(16-21(19)26-22(17)25)23(11-6-4-2)12-8-7-9-13-23/h14-16,24H,3-13H2,1-2H3
InChIKeyZSDRKMOWPYPBBK-UHFFFAOYSA-N
XLogP6.23
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one?
The IUPAC name of 3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one (CID 155773719) is 3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one.
What is the SMILES notation for 3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one?
The canonical SMILES for 3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one is CCCCc1cc2c(O)cc(C3(CCCC)CCCCC3)cc2oc1=O.
What is the InChIKey of 3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one?
The InChIKey is ZSDRKMOWPYPBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-3-5-10-17-14-19-20(24)15-18(16-21(19)26-22(17)25)23(11-6-4-2)12-8-7-9-13-23/h14-16,24H,3-13H2,1-2H3.
What are the key properties of 3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one?
3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one has a molecular weight of 356.51 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one is sourced from PubChem (CID 155773719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).