5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one

C16H18O6 — CID 174466484

IUPAC5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one
SMILESCC=Cc1c(O)c2c(OCCC(O)CO)cccc2oc1=O
InChIInChI=1S/C16H18O6/c1-2-4-11-15(19)14-12(21-8-7-10(18)9-17)5-3-6-13(14)22-16(11)20/h2-6,10,17-19H,7-9H2,1H3
InChIKeyVJVZLVXUJDTMJF-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.65
Rot. Bonds6

About 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one

5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one (PubChem CID 174466484) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one.

Molecular Properties

Compound Name5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one
PubChem CID174466484
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one
SMILESCC=Cc1c(O)c2c(OCCC(O)CO)cccc2oc1=O
InChIInChI=1S/C16H18O6/c1-2-4-11-15(19)14-12(21-8-7-10(18)9-17)5-3-6-13(14)22-16(11)20/h2-6,10,17-19H,7-9H2,1H3
InChIKeyVJVZLVXUJDTMJF-UHFFFAOYSA-N
XLogP1.65
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one?
The IUPAC name of 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one (CID 174466484) is 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one.
What is the SMILES notation for 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one?
The canonical SMILES for 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one is CC=Cc1c(O)c2c(OCCC(O)CO)cccc2oc1=O.
What is the InChIKey of 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one?
The InChIKey is VJVZLVXUJDTMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-2-4-11-15(19)14-12(21-8-7-10(18)9-17)5-3-6-13(14)22-16(11)20/h2-6,10,17-19H,7-9H2,1H3.
What are the key properties of 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one?
5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one has a molecular weight of 306.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one is sourced from PubChem (CID 174466484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).