1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate

C19H22O5 — CID 163093973

IUPAC1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate
SMILESCCC(=O)OC(C)c1cccc2oc(=O)c(CC=C(C)C)c(O)c12
InChIInChI=1S/C19H22O5/c1-5-16(20)23-12(4)13-7-6-8-15-17(13)18(21)14(19(22)24-15)10-9-11(2)3/h6-9,12,21H,5,10H2,1-4H3
InChIKeyAPXCFVYSCAPQIB-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.02
Rot. Bonds5

About 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate

1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate (PubChem CID 163093973) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate.

Molecular Properties

Compound Name1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate
PubChem CID163093973
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate
SMILESCCC(=O)OC(C)c1cccc2oc(=O)c(CC=C(C)C)c(O)c12
InChIInChI=1S/C19H22O5/c1-5-16(20)23-12(4)13-7-6-8-15-17(13)18(21)14(19(22)24-15)10-9-11(2)3/h6-9,12,21H,5,10H2,1-4H3
InChIKeyAPXCFVYSCAPQIB-UHFFFAOYSA-N
XLogP4.02
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate?
The IUPAC name of 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate (CID 163093973) is 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate.
What is the SMILES notation for 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate?
The canonical SMILES for 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate is CCC(=O)OC(C)c1cccc2oc(=O)c(CC=C(C)C)c(O)c12.
What is the InChIKey of 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate?
The InChIKey is APXCFVYSCAPQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-5-16(20)23-12(4)13-7-6-8-15-17(13)18(21)14(19(22)24-15)10-9-11(2)3/h6-9,12,21H,5,10H2,1-4H3.
What are the key properties of 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate?
1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate has a molecular weight of 330.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate is sourced from PubChem (CID 163093973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).