2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate

C19H32N2O8 — CID 161483435

IUPAC2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate
SMILESCOCCC(C#N)(CCOC)C(=O)O.COCCC(C#N)(CCOC)C(=O)OC
InChIInChI=1S/C10H17NO4.C9H15NO4/c1-13-6-4-10(8-11,5-7-14-2)9(12)15-3;1-13-5-3-9(7-10,8(11)12)4-6-14-2/h4-7H2,1-3H3;3-6H2,1-2H3,(H,11,12)
InChIKeyWEQYDIHVMGHNEA-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.40
Rot. Bonds14

About 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate

2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate (PubChem CID 161483435) has the molecular formula C19H32N2O8 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate.

Molecular Properties

Compound Name2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate
PubChem CID161483435
Molecular FormulaC19H32N2O8
Molecular Weight416.47 g/mol
Exact Mass416.22
IUPAC Name2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate
SMILESCOCCC(C#N)(CCOC)C(=O)O.COCCC(C#N)(CCOC)C(=O)OC
InChIInChI=1S/C10H17NO4.C9H15NO4/c1-13-6-4-10(8-11,5-7-14-2)9(12)15-3;1-13-5-3-9(7-10,8(11)12)4-6-14-2/h4-7H2,1-3H3;3-6H2,1-2H3,(H,11,12)
InChIKeyWEQYDIHVMGHNEA-UHFFFAOYSA-N
XLogP1.40
TPSA148.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-cyano-4-(2-methoxyethoxy)-2-[2-(2-methoxyethoxy)ethyl]butanoate
CID 11587543
trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate
CID 125499499
2-fluoro-2-(2-methoxyethyl)propanedioic acid
CID 122239756
N-(2-cyano-4-methoxybutan-2-yl)acetamide
CID 166604136
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate
CID 90052280
4-methoxy-2-(3-methoxypropylamino)-2-methylbutanoic acid
CID 114998801
2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid
CID 154196332
2-amino-4-methoxy-2-methylbutanoic acid
CID 18323200
methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
CID 44819689
methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate
CID 89143276
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate?
The IUPAC name of 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate (CID 161483435) is 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate.
What is the SMILES notation for 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate?
The canonical SMILES for 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate is COCCC(C#N)(CCOC)C(=O)O.COCCC(C#N)(CCOC)C(=O)OC.
What is the InChIKey of 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate?
The InChIKey is WEQYDIHVMGHNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4.C9H15NO4/c1-13-6-4-10(8-11,5-7-14-2)9(12)15-3;1-13-5-3-9(7-10,8(11)12)4-6-14-2/h4-7H2,1-3H3;3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate?
2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate has a molecular weight of 416.47 g/mol, XLogP of 1.40, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate is sourced from PubChem (CID 161483435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).