[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate

C23H28O6 — CID 54140850

IUPAC[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
SMILESCCC=CCCOc1ccc2c(OC(C)=O)c(OCCC=CCC)c(=O)oc2c1
InChIInChI=1S/C23H28O6/c1-4-6-8-10-14-26-18-12-13-19-20(16-18)29-23(25)22(21(19)28-17(3)24)27-15-11-9-7-5-2/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3
InChIKeyOAZHTTXRIQODJH-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.19
Rot. Bonds11

About [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate

[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate (PubChem CID 54140850) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate.

Molecular Properties

Compound Name[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
PubChem CID54140850
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
SMILESCCC=CCCOc1ccc2c(OC(C)=O)c(OCCC=CCC)c(=O)oc2c1
InChIInChI=1S/C23H28O6/c1-4-6-8-10-14-26-18-12-13-19-20(16-18)29-23(25)22(21(19)28-17(3)24)27-15-11-9-7-5-2/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3
InChIKeyOAZHTTXRIQODJH-UHFFFAOYSA-N
XLogP5.19
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.19
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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Related Compounds

(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300
[4-[(E)-hex-3-enoxy]-2-oxo-7-propan-2-yloxychromen-3-yl] acetate
CID 19929467
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216
[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
CID 19928833
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
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
CID 54183997

Frequently Asked Questions

What is the IUPAC name of [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate?
The IUPAC name of [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate (CID 54140850) is [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate.
What is the SMILES notation for [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate?
The canonical SMILES for [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate is CCC=CCCOc1ccc2c(OC(C)=O)c(OCCC=CCC)c(=O)oc2c1.
What is the InChIKey of [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate?
The InChIKey is OAZHTTXRIQODJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-4-6-8-10-14-26-18-12-13-19-20(16-18)29-23(25)22(21(19)28-17(3)24)27-15-11-9-7-5-2/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate?
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate has a molecular weight of 400.47 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate is sourced from PubChem (CID 54140850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).