[3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate

C18H26O4 — CID 174905626

IUPAC[3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate
SMILESCC(C)C(CO)C(COC(=O)C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C18H26O4/c1-12(2)15(10-19)16(13(3)4)11-22-18(21)17(20)14-8-6-5-7-9-14/h5-9,12-13,15-16,19H,10-11H2,1-4H3
InChIKeyONYHUEWOENCMNL-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.95
Rot. Bonds8

About [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate

[3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate (PubChem CID 174905626) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate
PubChem CID174905626
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate
SMILESCC(C)C(CO)C(COC(=O)C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C18H26O4/c1-12(2)15(10-19)16(13(3)4)11-22-18(21)17(20)14-8-6-5-7-9-14/h5-9,12-13,15-16,19H,10-11H2,1-4H3
InChIKeyONYHUEWOENCMNL-UHFFFAOYSA-N
XLogP2.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
CID 156598358
ethyl 2-oxo-2-phenylacetate
CID 15349
3-(2-oxo-2-phenylacetyl)oxypropyl 2-oxo-2-phenylacetate
CID 71201170
[4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 175697703
benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90417879
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-oxo-2-phenylacetate
CID 139185945
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol
CID 86084308
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
3-bromo-1-phenylbutane-1,2-dione
CID 23455643

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate?
The IUPAC name of [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate (CID 174905626) is [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate?
The canonical SMILES for [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate is CC(C)C(CO)C(COC(=O)C(=O)c1ccccc1)C(C)C.
What is the InChIKey of [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate?
The InChIKey is ONYHUEWOENCMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-12(2)15(10-19)16(13(3)4)11-22-18(21)17(20)14-8-6-5-7-9-14/h5-9,12-13,15-16,19H,10-11H2,1-4H3.
What are the key properties of [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate?
[3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate has a molecular weight of 306.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 174905626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).