4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one

C25H36O5 — CID 19929287

IUPAC4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one
SMILESCC/C=C/CCOc1c(OCCCCCCCCCC)c2ccc(O)cc2oc1=O
InChIInChI=1S/C25H36O5/c1-3-5-7-9-10-11-12-14-17-28-23-21-16-15-20(26)19-22(21)30-25(27)24(23)29-18-13-8-6-4-2/h6,8,15-16,19,26H,3-5,7,9-14,17-18H2,1-2H3/b8-6+
InChIKeyDYUPQXPRZOWGGI-SOFGYWHQSA-N
MW416.56 g/mol
LogP6.75
Rot. Bonds15

About 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one

4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one (PubChem CID 19929287) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one
PubChem CID19929287
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one
SMILESCC/C=C/CCOc1c(OCCCCCCCCCC)c2ccc(O)cc2oc1=O
InChIInChI=1S/C25H36O5/c1-3-5-7-9-10-11-12-14-17-28-23-21-16-15-20(26)19-22(21)30-25(27)24(23)29-18-13-8-6-4-2/h6,8,15-16,19,26H,3-5,7,9-14,17-18H2,1-2H3/b8-6+
InChIKeyDYUPQXPRZOWGGI-SOFGYWHQSA-N
XLogP6.75
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.75
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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Frequently Asked Questions

What is the IUPAC name of 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one?
The IUPAC name of 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one (CID 19929287) is 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one?
The canonical SMILES for 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one is CC/C=C/CCOc1c(OCCCCCCCCCC)c2ccc(O)cc2oc1=O.
What is the InChIKey of 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one?
The InChIKey is DYUPQXPRZOWGGI-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H36O5/c1-3-5-7-9-10-11-12-14-17-28-23-21-16-15-20(26)19-22(21)30-25(27)24(23)29-18-13-8-6-4-2/h6,8,15-16,19,26H,3-5,7,9-14,17-18H2,1-2H3/b8-6+.
What are the key properties of 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one?
4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one has a molecular weight of 416.56 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one is sourced from PubChem (CID 19929287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).