cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate

C18H20O5 — CID 87271363

IUPACcyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate
SMILESO=C(CCc1c(O)c2ccccc2oc1=O)OC1CCCCC1
InChIInChI=1S/C18H20O5/c19-16(22-12-6-2-1-3-7-12)11-10-14-17(20)13-8-4-5-9-15(13)23-18(14)21/h4-5,8-9,12,20H,1-3,6-7,10-11H2
InChIKeyQEUUFTQFQZYGIJ-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.31
Rot. Bonds4

About cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate

cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate (PubChem CID 87271363) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Namecyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate
PubChem CID87271363
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namecyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate
SMILESO=C(CCc1c(O)c2ccccc2oc1=O)OC1CCCCC1
InChIInChI=1S/C18H20O5/c19-16(22-12-6-2-1-3-7-12)11-10-14-17(20)13-8-4-5-9-15(13)23-18(14)21/h4-5,8-9,12,20H,1-3,6-7,10-11H2
InChIKeyQEUUFTQFQZYGIJ-UHFFFAOYSA-N
XLogP3.31
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
The IUPAC name of cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate (CID 87271363) is cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
The canonical SMILES for cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate is O=C(CCc1c(O)c2ccccc2oc1=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
The InChIKey is QEUUFTQFQZYGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c19-16(22-12-6-2-1-3-7-12)11-10-14-17(20)13-8-4-5-9-15(13)23-18(14)21/h4-5,8-9,12,20H,1-3,6-7,10-11H2.
What are the key properties of cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate has a molecular weight of 316.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 87271363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).