2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid

C22H32O6 — CID 58004877

IUPAC2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid
SMILESCCC(C)(CC(C)(C(=O)O)C(C)(CC)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C22H32O6/c1-7-20(3,18(25)28-14-16-12-10-9-11-13-16)15-22(5,17(23)24)21(4,8-2)19(26)27-6/h9-13H,7-8,14-15H2,1-6H3,(H,23,24)
InChIKeyOZFWHDBRTWMIEU-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.22
Rot. Bonds10

About 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid

2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid (PubChem CID 58004877) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid.

Molecular Properties

Compound Name2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid
PubChem CID58004877
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid
SMILESCCC(C)(CC(C)(C(=O)O)C(C)(CC)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C22H32O6/c1-7-20(3,18(25)28-14-16-12-10-9-11-13-16)15-22(5,17(23)24)21(4,8-2)19(26)27-6/h9-13H,7-8,14-15H2,1-6H3,(H,23,24)
InChIKeyOZFWHDBRTWMIEU-UHFFFAOYSA-N
XLogP4.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
CID 123711022
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
CID 170127579
CID 58946341
CID 58946341
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl 2-amino-2-methylpentanoate
CID 61276990

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid?
The IUPAC name of 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid (CID 58004877) is 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid.
What is the SMILES notation for 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid?
The canonical SMILES for 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid is CCC(C)(CC(C)(C(=O)O)C(C)(CC)C(=O)OC)C(=O)OCc1ccccc1.
What is the InChIKey of 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid?
The InChIKey is OZFWHDBRTWMIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-7-20(3,18(25)28-14-16-12-10-9-11-13-16)15-22(5,17(23)24)21(4,8-2)19(26)27-6/h9-13H,7-8,14-15H2,1-6H3,(H,23,24).
What are the key properties of 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid?
2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid has a molecular weight of 392.49 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid is sourced from PubChem (CID 58004877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).