6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate

C19H26O5 — CID 175412349

IUPAC6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate
SMILESCC(C)(C)C(CC(=O)OC(=O)CCCCC=O)c1ccc(O)cc1
InChIInChI=1S/C19H26O5/c1-19(2,3)16(14-8-10-15(21)11-9-14)13-18(23)24-17(22)7-5-4-6-12-20/h8-12,16,21H,4-7,13H2,1-3H3
InChIKeyHNSKMCANNGUQSX-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.74
Rot. Bonds8

About 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate

6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate (PubChem CID 175412349) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Name6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate
PubChem CID175412349
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate
SMILESCC(C)(C)C(CC(=O)OC(=O)CCCCC=O)c1ccc(O)cc1
InChIInChI=1S/C19H26O5/c1-19(2,3)16(14-8-10-15(21)11-9-14)13-18(23)24-17(22)7-5-4-6-12-20/h8-12,16,21H,4-7,13H2,1-3H3
InChIKeyHNSKMCANNGUQSX-UHFFFAOYSA-N
XLogP3.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate 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(6-oxohexanoyl) hexanedioate
CID 166709220
bis(6-oxohexanoyl) dodecanedioate
CID 57274603
(6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal
CID 73352769
bis(5-oxopentanoyl) decanedioate
CID 175084020
3-(4-hydroxyphenyl)-4,4-dimethylpentanehydrazide
CID 150728986
nonanoyl 9-oxononanoate
CID 134607254
acetyl 9-oxononanoate
CID 174949350
ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal
CID 175447962
2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate
CID 123256843
octadec-9-enoyl 2-octyl-18-oxooctadecanoate
CID 54445121
undec-10-enoyl 4-hydroxybenzoate
CID 173176022
bis(4-hydroxyphenyl) hexanedioate
CID 66769037

Frequently Asked Questions

What is the IUPAC name of 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate?
The IUPAC name of 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate (CID 175412349) is 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate.
What is the SMILES notation for 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate?
The canonical SMILES for 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate is CC(C)(C)C(CC(=O)OC(=O)CCCCC=O)c1ccc(O)cc1.
What is the InChIKey of 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate?
The InChIKey is HNSKMCANNGUQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-19(2,3)16(14-8-10-15(21)11-9-14)13-18(23)24-17(22)7-5-4-6-12-20/h8-12,16,21H,4-7,13H2,1-3H3.
What are the key properties of 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate?
6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate has a molecular weight of 334.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohexanoyl 3-(4-hydroxyphenyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 175412349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).