(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate

C18H20O6 — CID 54156543

IUPAC(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
SMILESCCC=CCCOc1c(OC)c2ccc(OC(C)=O)cc2oc1=O
InChIInChI=1S/C18H20O6/c1-4-5-6-7-10-22-17-16(21-3)14-9-8-13(23-12(2)19)11-15(14)24-18(17)20/h5-6,8-9,11H,4,7,10H2,1-3H3
InChIKeyOLLRFMZROBWDGF-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.46
Rot. Bonds7

About (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate

(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate (PubChem CID 54156543) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate.

Molecular Properties

Compound Name(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
PubChem CID54156543
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
SMILESCCC=CCCOc1c(OC)c2ccc(OC(C)=O)cc2oc1=O
InChIInChI=1S/C18H20O6/c1-4-5-6-7-10-22-17-16(21-3)14-9-8-13(23-12(2)19)11-15(14)24-18(17)20/h5-6,8-9,11H,4,7,10H2,1-3H3
InChIKeyOLLRFMZROBWDGF-UHFFFAOYSA-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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
[4-[(E)-hex-3-enoxy]-2-oxo-7-propan-2-yloxychromen-3-yl] acetate
CID 19929467
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
CID 54183997
3-hex-3-enoxy-7-hydroxy-4-methoxychromen-2-one
CID 54535830
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
CID 19928833
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300
3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54312103

Frequently Asked Questions

What is the IUPAC name of (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate?
The IUPAC name of (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate (CID 54156543) is (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate.
What is the SMILES notation for (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate?
The canonical SMILES for (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate is CCC=CCCOc1c(OC)c2ccc(OC(C)=O)cc2oc1=O.
What is the InChIKey of (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate?
The InChIKey is OLLRFMZROBWDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-4-5-6-7-10-22-17-16(21-3)14-9-8-13(23-12(2)19)11-15(14)24-18(17)20/h5-6,8-9,11H,4,7,10H2,1-3H3.
What are the key properties of (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate?
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-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 (3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate is sourced from PubChem (CID 54156543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).