(3,5-dihydroxyphenyl) 4-methylpentanoate

C12H16O4 — CID 175149817

IUPAC(3,5-dihydroxyphenyl) 4-methylpentanoate
SMILESCC(C)CCC(=O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C12H16O4/c1-8(2)3-4-12(15)16-11-6-9(13)5-10(14)7-11/h5-8,13-14H,3-4H2,1-2H3
InChIKeyBHQLNRRYBRMKKZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.44
Rot. Bonds4

About (3,5-dihydroxyphenyl) 4-methylpentanoate

(3,5-dihydroxyphenyl) 4-methylpentanoate (PubChem CID 175149817) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3,5-dihydroxyphenyl) 4-methylpentanoate.

Molecular Properties

Compound Name(3,5-dihydroxyphenyl) 4-methylpentanoate
PubChem CID175149817
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3,5-dihydroxyphenyl) 4-methylpentanoate
SMILESCC(C)CCC(=O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C12H16O4/c1-8(2)3-4-12(15)16-11-6-9(13)5-10(14)7-11/h5-8,13-14H,3-4H2,1-2H3
InChIKeyBHQLNRRYBRMKKZ-UHFFFAOYSA-N
XLogP2.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,5-dihydroxyphenyl) 4-methylpentanoate 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

bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
(3-methylphenyl) 4-methylpentanoate
CID 78776851
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055
(3-fluoro-5-hydroxyphenyl) pentanoate
CID 68904581
(2-methylphenyl) 4-methylpentanoate
CID 78776879
[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
CID 70213206

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxyphenyl) 4-methylpentanoate?
The IUPAC name of (3,5-dihydroxyphenyl) 4-methylpentanoate (CID 175149817) is (3,5-dihydroxyphenyl) 4-methylpentanoate.
What is the SMILES notation for (3,5-dihydroxyphenyl) 4-methylpentanoate?
The canonical SMILES for (3,5-dihydroxyphenyl) 4-methylpentanoate is CC(C)CCC(=O)Oc1cc(O)cc(O)c1.
What is the InChIKey of (3,5-dihydroxyphenyl) 4-methylpentanoate?
The InChIKey is BHQLNRRYBRMKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)3-4-12(15)16-11-6-9(13)5-10(14)7-11/h5-8,13-14H,3-4H2,1-2H3.
What are the key properties of (3,5-dihydroxyphenyl) 4-methylpentanoate?
(3,5-dihydroxyphenyl) 4-methylpentanoate has a molecular weight of 224.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxyphenyl) 4-methylpentanoate is sourced from PubChem (CID 175149817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).