3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one

C22H30O5 — CID 54406948

IUPAC3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one
SMILESCCC=CCCOc1c(OC(C)C)c2ccc(OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C22H30O5/c1-7-8-9-10-13-24-20-19(25-15(2)3)17-12-11-16(27-22(4,5)6)14-18(17)26-21(20)23/h8-9,11-12,14-15H,7,10,13H2,1-6H3
InChIKeyVRJGRLLQNQPUOF-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.49
Rot. Bonds8

About 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one

3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one (PubChem CID 54406948) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one
PubChem CID54406948
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one
SMILESCCC=CCCOc1c(OC(C)C)c2ccc(OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C22H30O5/c1-7-8-9-10-13-24-20-19(25-15(2)3)17-12-11-16(27-22(4,5)6)14-18(17)26-21(20)23/h8-9,11-12,14-15H,7,10,13H2,1-6H3
InChIKeyVRJGRLLQNQPUOF-UHFFFAOYSA-N
XLogP5.49
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
CID 54183997
[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
CID 19928833
7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
CID 54690514
[4-[(E)-hex-3-enoxy]-2-oxo-7-propan-2-yloxychromen-3-yl] acetate
CID 19929467
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
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
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one
CID 19929746
3-hex-3-enoxy-7-hydroxy-4-methoxychromen-2-one
CID 54535830
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216

Frequently Asked Questions

What is the IUPAC name of 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one?
The IUPAC name of 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one (CID 54406948) is 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one.
What is the SMILES notation for 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one?
The canonical SMILES for 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one is CCC=CCCOc1c(OC(C)C)c2ccc(OC(C)(C)C)cc2oc1=O.
What is the InChIKey of 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one?
The InChIKey is VRJGRLLQNQPUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-7-8-9-10-13-24-20-19(25-15(2)3)17-12-11-16(27-22(4,5)6)14-18(17)26-21(20)23/h8-9,11-12,14-15H,7,10,13H2,1-6H3.
What are the key properties of 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one?
3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one has a molecular weight of 374.48 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one is sourced from PubChem (CID 54406948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).