3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one

C21H28O5 — CID 54183997

IUPAC3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
SMILESCCC=CCCOc1c(OC(C)C)c2ccc(OC(C)C)cc2oc1=O
InChIInChI=1S/C21H28O5/c1-6-7-8-9-12-23-20-19(25-15(4)5)17-11-10-16(24-14(2)3)13-18(17)26-21(20)22/h7-8,10-11,13-15H,6,9,12H2,1-5H3
InChIKeyPDVHQBPJTQODKZ-UHFFFAOYSA-N
MW360.45 g/mol
LogP5.10
Rot. Bonds9

About 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one

3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one (PubChem CID 54183997) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one.

Molecular Properties

Compound Name3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
PubChem CID54183997
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
SMILESCCC=CCCOc1c(OC(C)C)c2ccc(OC(C)C)cc2oc1=O
InChIInChI=1S/C21H28O5/c1-6-7-8-9-12-23-20-19(25-15(4)5)17-11-10-16(24-14(2)3)13-18(17)26-21(20)22/h7-8,10-11,13-15H,6,9,12H2,1-5H3
InChIKeyPDVHQBPJTQODKZ-UHFFFAOYSA-N
XLogP5.10
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 55.10
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-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one
CID 54406948
[4-[(E)-hex-3-enoxy]-2-oxo-7-propan-2-yloxychromen-3-yl] acetate
CID 19929467
7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
CID 54690514
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54312103
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-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
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

Frequently Asked Questions

What is the IUPAC name of 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one?
The IUPAC name of 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one (CID 54183997) is 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one.
What is the SMILES notation for 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one?
The canonical SMILES for 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one is CCC=CCCOc1c(OC(C)C)c2ccc(OC(C)C)cc2oc1=O.
What is the InChIKey of 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one?
The InChIKey is PDVHQBPJTQODKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-6-7-8-9-12-23-20-19(25-15(4)5)17-11-10-16(24-14(2)3)13-18(17)26-21(20)22/h7-8,10-11,13-15H,6,9,12H2,1-5H3.
What are the key properties of 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one?
3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one has a molecular weight of 360.45 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one is sourced from PubChem (CID 54183997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).