2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid

C15H22N2O4 — CID 174653317

IUPAC2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
SMILESCOC(=O)C(CC(C)C)(CC(C)C)C(C#N)(C#N)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10(2)6-14(7-11(3)4,13(20)21-5)15(8-16,9-17)12(18)19/h10-11H,6-7H2,1-5H3,(H,18,19)
InChIKeyXOHYCJOUDNZZND-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.36
Rot. Bonds7

About 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid

2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid (PubChem CID 174653317) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
PubChem CID174653317
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
SMILESCOC(=O)C(CC(C)C)(CC(C)C)C(C#N)(C#N)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10(2)6-14(7-11(3)4,13(20)21-5)15(8-16,9-17)12(18)19/h10-11H,6-7H2,1-5H3,(H,18,19)
InChIKeyXOHYCJOUDNZZND-UHFFFAOYSA-N
XLogP2.36
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-ethyl-3,3-dimethyl-2-(2-methylpropyl)pentanoate
CID 88933353
4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate
CID 141391784
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid
CID 154196332
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
2,2,3-triethyl-3-methoxycarbonylpentanoic acid
CID 171384079
dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
CID 139692173
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate
CID 161483435
methyl 2-(cyclopropylmethylamino)-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868158
2,2,3,3,3-pentacyanopropanoic acid
CID 175593018
methyl 2-acetyloxy-2,4-dimethylpentanoate
CID 166684864

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid?
The IUPAC name of 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid (CID 174653317) is 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid?
The canonical SMILES for 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid is COC(=O)C(CC(C)C)(CC(C)C)C(C#N)(C#N)C(=O)O.
What is the InChIKey of 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid?
The InChIKey is XOHYCJOUDNZZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)6-14(7-11(3)4,13(20)21-5)15(8-16,9-17)12(18)19/h10-11H,6-7H2,1-5H3,(H,18,19).
What are the key properties of 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid?
2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 174653317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).