2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid

C14H23NO2 — CID 18783156

IUPAC2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid
SMILESCC1(C)CC(C)(C)CC(C)(C(C#N)C(=O)O)C1
InChIInChI=1S/C14H23NO2/c1-12(2)7-13(3,4)9-14(5,8-12)10(6-15)11(16)17/h10H,7-9H2,1-5H3,(H,16,17)
InChIKeyHSUHGLDCLAFSGG-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.45
Rot. Bonds2

About 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid

2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid (PubChem CID 18783156) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid
PubChem CID18783156
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid
SMILESCC1(C)CC(C)(C)CC(C)(C(C#N)C(=O)O)C1
InChIInChI=1S/C14H23NO2/c1-12(2)7-13(3,4)9-14(5,8-12)10(6-15)11(16)17/h10H,7-9H2,1-5H3,(H,16,17)
InChIKeyHSUHGLDCLAFSGG-UHFFFAOYSA-N
XLogP3.45
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid?
The IUPAC name of 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid (CID 18783156) is 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid.
What is the SMILES notation for 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid?
The canonical SMILES for 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid is CC1(C)CC(C)(C)CC(C)(C(C#N)C(=O)O)C1.
What is the InChIKey of 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid?
The InChIKey is HSUHGLDCLAFSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-12(2)7-13(3,4)9-14(5,8-12)10(6-15)11(16)17/h10H,7-9H2,1-5H3,(H,16,17).
What are the key properties of 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid?
2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid has a molecular weight of 237.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid is sourced from PubChem (CID 18783156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).