3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one

C16H18O5 — CID 54540285

IUPAC3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
SMILESCCC=CCCOc1c(OC)c2cccc(O)c2oc1=O
InChIInChI=1S/C16H18O5/c1-3-4-5-6-10-20-15-14(19-2)11-8-7-9-12(17)13(11)21-16(15)18/h4-5,7-9,17H,3,6,10H2,1-2H3
InChIKeyZCRLRRWBMFODLU-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.24
Rot. Bonds6

About 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one

3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one (PubChem CID 54540285) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one.

Molecular Properties

Compound Name3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
PubChem CID54540285
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
SMILESCCC=CCCOc1c(OC)c2cccc(O)c2oc1=O
InChIInChI=1S/C16H18O5/c1-3-4-5-6-10-20-15-14(19-2)11-8-7-9-12(17)13(11)21-16(15)18/h4-5,7-9,17H,3,6,10H2,1-2H3
InChIKeyZCRLRRWBMFODLU-UHFFFAOYSA-N
XLogP3.24
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.24
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 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one?
The IUPAC name of 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one (CID 54540285) is 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one.
What is the SMILES notation for 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one?
The canonical SMILES for 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one is CCC=CCCOc1c(OC)c2cccc(O)c2oc1=O.
What is the InChIKey of 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one?
The InChIKey is ZCRLRRWBMFODLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-3-4-5-6-10-20-15-14(19-2)11-8-7-9-12(17)13(11)21-16(15)18/h4-5,7-9,17H,3,6,10H2,1-2H3.
What are the key properties of 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one?
3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one has a molecular weight of 290.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one is sourced from PubChem (CID 54540285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).