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

C19H20O7 — CID 54030802

IUPAC(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
SMILESCCC=CCCOc1ccc2c(OC(C)=O)c(OC(C)=O)c(=O)oc2c1
InChIInChI=1S/C19H20O7/c1-4-5-6-7-10-23-14-8-9-15-16(11-14)26-19(22)18(25-13(3)21)17(15)24-12(2)20/h5-6,8-9,11H,4,7,10H2,1-3H3
InChIKeyLFLMPODVUYJXEQ-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.38
Rot. Bonds7

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

(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate (PubChem CID 54030802) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is (3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
PubChem CID54030802
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
SMILESCCC=CCCOc1ccc2c(OC(C)=O)c(OC(C)=O)c(=O)oc2c1
InChIInChI=1S/C19H20O7/c1-4-5-6-7-10-23-14-8-9-15-16(11-14)26-19(22)18(25-13(3)21)17(15)24-12(2)20/h5-6,8-9,11H,4,7,10H2,1-3H3
InChIKeyLFLMPODVUYJXEQ-UHFFFAOYSA-N
XLogP3.38
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate?
The IUPAC name of (3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate (CID 54030802) is (3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate.
What is the SMILES notation for (3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate?
The canonical SMILES for (3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate is CCC=CCCOc1ccc2c(OC(C)=O)c(OC(C)=O)c(=O)oc2c1.
What is the InChIKey of (3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate?
The InChIKey is LFLMPODVUYJXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c1-4-5-6-7-10-23-14-8-9-15-16(11-14)26-19(22)18(25-13(3)21)17(15)24-12(2)20/h5-6,8-9,11H,4,7,10H2,1-3H3.
What are the key properties of (3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate?
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate has a molecular weight of 360.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate is sourced from PubChem (CID 54030802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).