2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid

C18H24O3 — CID 117466014

IUPAC2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid
SMILESCC(C)(C)C1CCC(c2ccc(C(=O)C(=O)O)cc2)CC1
InChIInChI=1S/C18H24O3/c1-18(2,3)15-10-8-13(9-11-15)12-4-6-14(7-5-12)16(19)17(20)21/h4-7,13,15H,8-11H2,1-3H3,(H,20,21)
InChIKeyXEMDQPISPSTBQN-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.27
Rot. Bonds3

About 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid

2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid (PubChem CID 117466014) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid
PubChem CID117466014
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid
SMILESCC(C)(C)C1CCC(c2ccc(C(=O)C(=O)O)cc2)CC1
InChIInChI=1S/C18H24O3/c1-18(2,3)15-10-8-13(9-11-15)12-4-6-14(7-5-12)16(19)17(20)21/h4-7,13,15H,8-11H2,1-3H3,(H,20,21)
InChIKeyXEMDQPISPSTBQN-UHFFFAOYSA-N
XLogP4.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid (CID 117466014) is 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid is CC(C)(C)C1CCC(c2ccc(C(=O)C(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid?
The InChIKey is XEMDQPISPSTBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-18(2,3)15-10-8-13(9-11-15)12-4-6-14(7-5-12)16(19)17(20)21/h4-7,13,15H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid?
2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid has a molecular weight of 288.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117466014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).