2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid

C19H26O4 — CID 23252765

IUPAC2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid
SMILESCC(C)(C)C1CCC(c2ccccc2)(C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C19H26O4/c1-18(2,3)13-9-11-19(12-10-13,14-7-5-4-6-8-14)15(16(20)21)17(22)23/h4-8,13,15H,9-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyQWUYCSKZHXYKMC-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.95
Rot. Bonds4

About 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid

2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid (PubChem CID 23252765) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid
PubChem CID23252765
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid
SMILESCC(C)(C)C1CCC(c2ccccc2)(C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C19H26O4/c1-18(2,3)13-9-11-19(12-10-13,14-7-5-4-6-8-14)15(16(20)21)17(22)23/h4-8,13,15H,9-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyQWUYCSKZHXYKMC-UHFFFAOYSA-N
XLogP3.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-methoxy-1-phenylcyclohexan-1-ol
CID 53463289
(1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol
CID 101134150
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079
2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone
CID 11100236
3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid
CID 173102704
2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid
CID 79128430
tert-butyl (2S)-2-amino-2-(1-phenylcyclopropyl)acetate
CID 175653869
2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid
CID 79123755
1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid
CID 117484282
methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate
CID 10757732
4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid
CID 57101491
4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid
CID 65095145

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid?
The IUPAC name of 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid (CID 23252765) is 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid.
What is the SMILES notation for 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid?
The canonical SMILES for 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid is CC(C)(C)C1CCC(c2ccccc2)(C(C(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid?
The InChIKey is QWUYCSKZHXYKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-18(2,3)13-9-11-19(12-10-13,14-7-5-4-6-8-14)15(16(20)21)17(22)23/h4-8,13,15H,9-12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid?
2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid has a molecular weight of 318.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid is sourced from PubChem (CID 23252765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).