3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid

C16H27NO2 — CID 3044455

IUPAC3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid
SMILESCC1CCCC(C)(C)C1CCC(C#N)C(C)C(=O)O
InChIInChI=1S/C16H27NO2/c1-11-6-5-9-16(3,4)14(11)8-7-13(10-17)12(2)15(18)19/h11-14H,5-9H2,1-4H3,(H,18,19)
InChIKeyMKFDIDCPHNJYKC-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.09
Rot. Bonds5

About 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid

3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid (PubChem CID 3044455) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid.

Molecular Properties

Compound Name3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid
PubChem CID3044455
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid
SMILESCC1CCCC(C)(C)C1CCC(C#N)C(C)C(=O)O
InChIInChI=1S/C16H27NO2/c1-11-6-5-9-16(3,4)14(11)8-7-13(10-17)12(2)15(18)19/h11-14H,5-9H2,1-4H3,(H,18,19)
InChIKeyMKFDIDCPHNJYKC-UHFFFAOYSA-N
XLogP4.09
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid?
The IUPAC name of 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid (CID 3044455) is 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid.
What is the SMILES notation for 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid?
The canonical SMILES for 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid is CC1CCCC(C)(C)C1CCC(C#N)C(C)C(=O)O.
What is the InChIKey of 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid?
The InChIKey is MKFDIDCPHNJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-11-6-5-9-16(3,4)14(11)8-7-13(10-17)12(2)15(18)19/h11-14H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid?
3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid has a molecular weight of 265.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid is sourced from PubChem (CID 3044455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).