(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
[4-[(E)-hex-3-enoxy]-2-oxo-7-propan-2-yloxychromen-3-yl] acetate
CID 19929467
[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
CID 19928833
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one
CID 19929786
4,7-didecoxy-3-hex-3-enoxychromen-2-one
CID 54524613
7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
CID 54690514

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).