4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one

C20H26O6 — CID 54696925

IUPAC4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
SMILESCCCCCC/C=C/Oc1c(O)c2c(OCCCO)cccc2oc1=O
InChIInChI=1S/C20H26O6/c1-2-3-4-5-6-7-13-25-19-18(22)17-15(24-14-9-12-21)10-8-11-16(17)26-20(19)23/h7-8,10-11,13,21-22H,2-6,9,12,14H2,1H3/b13-7+
InChIKeyQEMJLGOCQMPSAP-NTUHNPAUSA-N
MW362.42 g/mol
LogP4.12
Rot. Bonds11

About 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one

4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one (PubChem CID 54696925) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
PubChem CID54696925
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
SMILESCCCCCC/C=C/Oc1c(O)c2c(OCCCO)cccc2oc1=O
InChIInChI=1S/C20H26O6/c1-2-3-4-5-6-7-13-25-19-18(22)17-15(24-14-9-12-21)10-8-11-16(17)26-20(19)23/h7-8,10-11,13,21-22H,2-6,9,12,14H2,1H3/b13-7+
InChIKeyQEMJLGOCQMPSAP-NTUHNPAUSA-N
XLogP4.12
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696765
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one
CID 174466522
4-hydroxy-5-(2-hydroxyethoxy)-3-pent-2-en-3-yloxychromen-2-one
CID 173205946
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid
CID 87968416
2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
CID 54696690
8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
CID 54697040
3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 174466453

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one?
The IUPAC name of 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one (CID 54696925) is 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one.
What is the SMILES notation for 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one?
The canonical SMILES for 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one is CCCCCC/C=C/Oc1c(O)c2c(OCCCO)cccc2oc1=O.
What is the InChIKey of 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one?
The InChIKey is QEMJLGOCQMPSAP-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H26O6/c1-2-3-4-5-6-7-13-25-19-18(22)17-15(24-14-9-12-21)10-8-11-16(17)26-20(19)23/h7-8,10-11,13,21-22H,2-6,9,12,14H2,1H3/b13-7+.
What are the key properties of 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one?
4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one has a molecular weight of 362.42 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one is sourced from PubChem (CID 54696925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).