3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid

C25H30O6 — CID 150763535

IUPAC3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid
SMILESCCC(C(C)(C)C)C(C(=O)O)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30O6/c1-5-20(24(2,3)4)25(21(26)27,22(28)30-16-18-12-8-6-9-13-18)23(29)31-17-19-14-10-7-11-15-19/h6-15,20H,5,16-17H2,1-4H3,(H,26,27)
InChIKeyJYIJYZOHNBOSTG-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.62
Rot. Bonds9

About 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid

3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid (PubChem CID 150763535) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid.

Molecular Properties

Compound Name3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid
PubChem CID150763535
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid
SMILESCCC(C(C)(C)C)C(C(=O)O)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30O6/c1-5-20(24(2,3)4)25(21(26)27,22(28)30-16-18-12-8-6-9-13-18)23(29)31-17-19-14-10-7-11-15-19/h6-15,20H,5,16-17H2,1-4H3,(H,26,27)
InChIKeyJYIJYZOHNBOSTG-UHFFFAOYSA-N
XLogP4.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid?
The IUPAC name of 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid (CID 150763535) is 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid.
What is the SMILES notation for 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid?
The canonical SMILES for 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid is CCC(C(C)(C)C)C(C(=O)O)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid?
The InChIKey is JYIJYZOHNBOSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-5-20(24(2,3)4)25(21(26)27,22(28)30-16-18-12-8-6-9-13-18)23(29)31-17-19-14-10-7-11-15-19/h6-15,20H,5,16-17H2,1-4H3,(H,26,27).
What are the key properties of 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid?
3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid has a molecular weight of 426.51 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid is sourced from PubChem (CID 150763535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).