[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate

C21H26O6 — CID 19928833

IUPAC[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
SMILESCC/C=C/CCOc1c(OC(C)=O)c(=O)oc2cc(OC(C)(C)C)ccc12
InChIInChI=1S/C21H26O6/c1-6-7-8-9-12-24-18-16-11-10-15(27-21(3,4)5)13-17(16)26-20(23)19(18)25-14(2)22/h7-8,10-11,13H,6,9,12H2,1-5H3/b8-7+
InChIKeyRUOKRYKLYPWYBL-BQYQJAHWSA-N
MW374.43 g/mol
LogP4.63
Rot. Bonds7

About [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate

[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate (PubChem CID 19928833) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate.

Molecular Properties

Compound Name[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
PubChem CID19928833
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
SMILESCC/C=C/CCOc1c(OC(C)=O)c(=O)oc2cc(OC(C)(C)C)ccc12
InChIInChI=1S/C21H26O6/c1-6-7-8-9-12-24-18-16-11-10-15(27-21(3,4)5)13-17(16)26-20(23)19(18)25-14(2)22/h7-8,10-11,13H,6,9,12H2,1-5H3/b8-7+
InChIKeyRUOKRYKLYPWYBL-BQYQJAHWSA-N
XLogP4.63
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.63
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

3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54312103
(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
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one
CID 54406948
(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
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300
[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 [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate?
The IUPAC name of [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate (CID 19928833) is [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate.
What is the SMILES notation for [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate?
The canonical SMILES for [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate is CC/C=C/CCOc1c(OC(C)=O)c(=O)oc2cc(OC(C)(C)C)ccc12.
What is the InChIKey of [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate?
The InChIKey is RUOKRYKLYPWYBL-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H26O6/c1-6-7-8-9-12-24-18-16-11-10-15(27-21(3,4)5)13-17(16)26-20(23)19(18)25-14(2)22/h7-8,10-11,13H,6,9,12H2,1-5H3/b8-7+.
What are the key properties of [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate?
[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate has a molecular weight of 374.43 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate is sourced from PubChem (CID 19928833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).