3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one

C19H24O5 — CID 54690523

IUPAC3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one
SMILESCC/C=C/CCOc1c(O)c2cccc(OC(C)(C)C)c2oc1=O
InChIInChI=1S/C19H24O5/c1-5-6-7-8-12-22-17-15(20)13-10-9-11-14(24-19(2,3)4)16(13)23-18(17)21/h6-7,9-11,20H,5,8,12H2,1-4H3/b7-6+
InChIKeyNWCVVPAXAHRUNT-VOTSOKGWSA-N
MW332.40 g/mol
LogP4.41
Rot. Bonds6

About 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one

3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one (PubChem CID 54690523) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one
PubChem CID54690523
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one
SMILESCC/C=C/CCOc1c(O)c2cccc(OC(C)(C)C)c2oc1=O
InChIInChI=1S/C19H24O5/c1-5-6-7-8-12-22-17-15(20)13-10-9-11-14(24-19(2,3)4)16(13)23-18(17)21/h6-7,9-11,20H,5,8,12H2,1-4H3/b7-6+
InChIKeyNWCVVPAXAHRUNT-VOTSOKGWSA-N
XLogP4.41
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
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

[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
CID 54569514
3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
CID 54540285
3-hex-3-enoxy-4,5-dihydroxychromen-2-one
CID 54735998
4-hydroxy-8-[(2-methylpropan-2-yl)oxy]-3-propan-2-yloxychromen-2-one
CID 54690507
3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
CID 19929249
[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate
CID 19929032
[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
CID 19929257
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54312103
3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
CID 54236777
3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696810
6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
CID 174426552

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one?
The IUPAC name of 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one (CID 54690523) is 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one.
What is the SMILES notation for 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one?
The canonical SMILES for 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one is CC/C=C/CCOc1c(O)c2cccc(OC(C)(C)C)c2oc1=O.
What is the InChIKey of 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one?
The InChIKey is NWCVVPAXAHRUNT-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H24O5/c1-5-6-7-8-12-22-17-15(20)13-10-9-11-14(24-19(2,3)4)16(13)23-18(17)21/h6-7,9-11,20H,5,8,12H2,1-4H3/b7-6+.
What are the key properties of 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one?
3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one has a molecular weight of 332.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one is sourced from PubChem (CID 54690523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).