[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate

C23H28O6 — CID 54569514

IUPAC[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
SMILESCCC=CCCOc1c(OC(C)=O)c(=O)oc2c(OCCC=CCC)cccc12
InChIInChI=1S/C23H28O6/c1-4-6-8-10-15-26-19-14-12-13-18-20(19)29-23(25)22(28-17(3)24)21(18)27-16-11-9-7-5-2/h6-9,12-14H,4-5,10-11,15-16H2,1-3H3
InChIKeyZWGCDRYWYWEGHK-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.19
Rot. Bonds11

About [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate

[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate (PubChem CID 54569514) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate.

Molecular Properties

Compound Name[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
PubChem CID54569514
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
SMILESCCC=CCCOc1c(OC(C)=O)c(=O)oc2c(OCCC=CCC)cccc12
InChIInChI=1S/C23H28O6/c1-4-6-8-10-15-26-19-14-12-13-18-20(19)29-23(25)22(28-17(3)24)21(18)27-16-11-9-7-5-2/h6-9,12-14H,4-5,10-11,15-16H2,1-3H3
InChIKeyZWGCDRYWYWEGHK-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

[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate
CID 19929032
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
CID 19929257
8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
CID 54261922
3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
CID 19929249
4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856
[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
CID 54188126
3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54690523
3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
CID 54540285
(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
CID 54365288
4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
CID 54489043
[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
CID 19928833

Frequently Asked Questions

What is the IUPAC name of [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate?
The IUPAC name of [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate (CID 54569514) is [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate.
What is the SMILES notation for [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate?
The canonical SMILES for [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate is CCC=CCCOc1c(OC(C)=O)c(=O)oc2c(OCCC=CCC)cccc12.
What is the InChIKey of [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate?
The InChIKey is ZWGCDRYWYWEGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-4-6-8-10-15-26-19-14-12-13-18-20(19)29-23(25)22(28-17(3)24)21(18)27-16-11-9-7-5-2/h6-9,12-14H,4-5,10-11,15-16H2,1-3H3.
What are the key properties of [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate?
[4,8-bis(hex-3-enoxy)-2-oxochromen-3-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 [4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate is sourced from PubChem (CID 54569514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).