[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate

C18H20O6 — CID 19929032

IUPAC[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate
SMILESCC/C=C/CCOc1cccc2c(OC)c(OC(C)=O)c(=O)oc12
InChIInChI=1S/C18H20O6/c1-4-5-6-7-11-22-14-10-8-9-13-15(14)24-18(20)17(16(13)21-3)23-12(2)19/h5-6,8-10H,4,7,11H2,1-3H3/b6-5+
InChIKeyRFOBBFSEVJNHQZ-AATRIKPKSA-N
MW332.35 g/mol
LogP3.46
Rot. Bonds7

About [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate

[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate (PubChem CID 19929032) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate.

Molecular Properties

Compound Name[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate
PubChem CID19929032
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate
SMILESCC/C=C/CCOc1cccc2c(OC)c(OC(C)=O)c(=O)oc12
InChIInChI=1S/C18H20O6/c1-4-5-6-7-11-22-14-10-8-9-13-15(14)24-18(20)17(16(13)21-3)23-12(2)19/h5-6,8-10H,4,7,11H2,1-3H3/b6-5+
InChIKeyRFOBBFSEVJNHQZ-AATRIKPKSA-N
XLogP3.46
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate?
The IUPAC name of [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate (CID 19929032) is [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate.
What is the SMILES notation for [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate?
The canonical SMILES for [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate is CC/C=C/CCOc1cccc2c(OC)c(OC(C)=O)c(=O)oc12.
What is the InChIKey of [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate?
The InChIKey is RFOBBFSEVJNHQZ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20O6/c1-4-5-6-7-11-22-14-10-8-9-13-15(14)24-18(20)17(16(13)21-3)23-12(2)19/h5-6,8-10H,4,7,11H2,1-3H3/b6-5+.
What are the key properties of [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate?
[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate has a molecular weight of 332.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate is sourced from PubChem (CID 19929032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).