4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one

C18H24O5 — CID 174466577

IUPAC4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one
SMILESCCC(C)CCCc1c(O)c2ccc(OCCO)cc2oc1=O
InChIInChI=1S/C18H24O5/c1-3-12(2)5-4-6-15-17(20)14-8-7-13(22-10-9-19)11-16(14)23-18(15)21/h7-8,11-12,19-20H,3-6,9-10H2,1-2H3
InChIKeyMHOHGOOSBWWQDY-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.24
Rot. Bonds8

About 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one

4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one (PubChem CID 174466577) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one
PubChem CID174466577
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one
SMILESCCC(C)CCCc1c(O)c2ccc(OCCO)cc2oc1=O
InChIInChI=1S/C18H24O5/c1-3-12(2)5-4-6-15-17(20)14-8-7-13(22-10-9-19)11-16(14)23-18(15)21/h7-8,11-12,19-20H,3-6,9-10H2,1-2H3
InChIKeyMHOHGOOSBWWQDY-UHFFFAOYSA-N
XLogP3.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one?
The IUPAC name of 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one (CID 174466577) is 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one is CCC(C)CCCc1c(O)c2ccc(OCCO)cc2oc1=O.
What is the InChIKey of 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one?
The InChIKey is MHOHGOOSBWWQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-12(2)5-4-6-15-17(20)14-8-7-13(22-10-9-19)11-16(14)23-18(15)21/h7-8,11-12,19-20H,3-6,9-10H2,1-2H3.
What are the key properties of 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one?
4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one has a molecular weight of 320.39 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one is sourced from PubChem (CID 174466577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).