3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid

C17H22O6 — CID 59857929

IUPAC3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid
SMILESCOC(C(=O)OCCCC(CC(=O)O)C(C)=O)c1ccccc1
InChIInChI=1S/C17H22O6/c1-12(18)14(11-15(19)20)9-6-10-23-17(21)16(22-2)13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-11H2,1-2H3,(H,19,20)
InChIKeyDATNTDVRWLFYLZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.38
Rot. Bonds10

About 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid

3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid (PubChem CID 59857929) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid.

Molecular Properties

Compound Name3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid
PubChem CID59857929
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid
SMILESCOC(C(=O)OCCCC(CC(=O)O)C(C)=O)c1ccccc1
InChIInChI=1S/C17H22O6/c1-12(18)14(11-15(19)20)9-6-10-23-17(21)16(22-2)13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-11H2,1-2H3,(H,19,20)
InChIKeyDATNTDVRWLFYLZ-UHFFFAOYSA-N
XLogP2.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate
CID 71418478
N-[3-(2-aminoethoxy)propyl]-2-methoxy-2-phenylacetamide
CID 106308008
3-methoxy-3-phenylpropanoic acid
CID 13379217
N-(2-amino-1-phenylethyl)-2-methoxy-2-phenylacetamide
CID 63755766
CID 59883683
CID 59883683
N-(1-aminobutan-2-yl)-2-methoxy-2-phenylacetamide
CID 63753357
[(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutyl] 2-methoxy-2-phenylacetate
CID 139251068
2-decyldodecyl 2-methoxy-2-phenylacetate
CID 129279281
methyl 2-(3-aminopropoxy)-2-phenylacetate
CID 82352677
4-[[(2R)-2-methoxy-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 120689719
N-(5-amino-4-methylpentyl)-2-methoxy-2-phenylacetamide
CID 106153440
2-(3-acetyloxypropyl)butanedioic acid
CID 10465956

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid?
The IUPAC name of 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid (CID 59857929) is 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid.
What is the SMILES notation for 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid?
The canonical SMILES for 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid is COC(C(=O)OCCCC(CC(=O)O)C(C)=O)c1ccccc1.
What is the InChIKey of 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid?
The InChIKey is DATNTDVRWLFYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-12(18)14(11-15(19)20)9-6-10-23-17(21)16(22-2)13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-11H2,1-2H3,(H,19,20).
What are the key properties of 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid?
3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid is sourced from PubChem (CID 59857929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).