[4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate

C16H20O5 — CID 11087605

IUPAC[4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate
SMILESCCCC(=O)CC(=O)c1cc(OC(=O)CCC)ccc1O
InChIInChI=1S/C16H20O5/c1-3-5-11(17)9-15(19)13-10-12(7-8-14(13)18)21-16(20)6-4-2/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyYVLQRYKWOSNIEH-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.04
Rot. Bonds8

About [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate

[4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate (PubChem CID 11087605) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate.

Molecular Properties

Compound Name[4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate
PubChem CID11087605
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate
SMILESCCCC(=O)CC(=O)c1cc(OC(=O)CCC)ccc1O
InChIInChI=1S/C16H20O5/c1-3-5-11(17)9-15(19)13-10-12(7-8-14(13)18)21-16(20)6-4-2/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyYVLQRYKWOSNIEH-UHFFFAOYSA-N
XLogP3.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate with MolForge

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

Launch Full Analysis

Related Compounds

(4-amino-3-methylphenyl) butanoate
CID 70345434
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
CID 3348725
phenyl butanoate
CID 20354
(2,6-dihydroxyphenyl) butanoate
CID 91363565
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
(3-iodophenyl) butanoate
CID 613173
bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one
CID 161244328
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
(8-aminonaphthalen-2-yl) butanoate
CID 14205663
(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
CID 140675572

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate?
The IUPAC name of [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate (CID 11087605) is [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate.
What is the SMILES notation for [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate?
The canonical SMILES for [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate is CCCC(=O)CC(=O)c1cc(OC(=O)CCC)ccc1O.
What is the InChIKey of [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate?
The InChIKey is YVLQRYKWOSNIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-5-11(17)9-15(19)13-10-12(7-8-14(13)18)21-16(20)6-4-2/h7-8,10,18H,3-6,9H2,1-2H3.
What are the key properties of [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate?
[4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate has a molecular weight of 292.33 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(3-oxohexanoyl)phenyl] butanoate is sourced from PubChem (CID 11087605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).