4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid

C23H40O4 — CID 57101491

IUPAC4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(C(=O)O)C2(C(=O)O)CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C23H40O4/c1-21(2,3)16-9-7-15(8-10-16)18(19(24)25)23(20(26)27)13-11-17(12-14-23)22(4,5)6/h15-18H,7-14H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyMFINJNAAGUABMS-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.85
Rot. Bonds4

About 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid

4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 57101491) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid
PubChem CID57101491
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(C(=O)O)C2(C(=O)O)CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C23H40O4/c1-21(2,3)16-9-7-15(8-10-16)18(19(24)25)23(20(26)27)13-11-17(12-14-23)22(4,5)6/h15-18H,7-14H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyMFINJNAAGUABMS-UHFFFAOYSA-N
XLogP5.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid
CID 79123755
2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile
CID 104575709
2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid
CID 79128430
3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid
CID 104575942
2-(4-tert-butylcyclohexyl)-2-(ethylamino)acetic acid
CID 104575539
4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid
CID 65095145
3-(4-tert-butylcyclohexyl)-3-(methylamino)propanamide
CID 104576070
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
1-(4-tert-butylcyclohexyl)-2,2-difluoroethanol
CID 115694405
(3R)-3-amino-3-(4-tert-butylcyclohexyl)propanoic acid
CID 104941123

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid (CID 57101491) is 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(C(C(=O)O)C2(C(=O)O)CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is MFINJNAAGUABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-21(2,3)16-9-7-15(8-10-16)18(19(24)25)23(20(26)27)13-11-17(12-14-23)22(4,5)6/h15-18H,7-14H2,1-6H3,(H,24,25)(H,26,27).
What are the key properties of 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid?
4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 380.57 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57101491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).