2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid

C14H26O2 — CID 139912001

IUPAC2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid
SMILESCCC(C(=O)O)C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C14H26O2/c1-6-11(12(15)16)10-7-13(2,3)9-14(4,5)8-10/h10-11H,6-9H2,1-5H3,(H,15,16)
InChIKeyPEKMRNVYLJOASD-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.95
Rot. Bonds3

About 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid

2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid (PubChem CID 139912001) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid.

Molecular Properties

Compound Name2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid
PubChem CID139912001
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid
SMILESCCC(C(=O)O)C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C14H26O2/c1-6-11(12(15)16)10-7-13(2,3)9-14(4,5)8-10/h10-11H,6-9H2,1-5H3,(H,15,16)
InChIKeyPEKMRNVYLJOASD-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid?
The IUPAC name of 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid (CID 139912001) is 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid.
What is the SMILES notation for 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid?
The canonical SMILES for 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid is CCC(C(=O)O)C1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid?
The InChIKey is PEKMRNVYLJOASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-11(12(15)16)10-7-13(2,3)9-14(4,5)8-10/h10-11H,6-9H2,1-5H3,(H,15,16).
What are the key properties of 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid?
2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid has a molecular weight of 226.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid is sourced from PubChem (CID 139912001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).