4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid

C26H38O4 — CID 90952057

IUPAC4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid
SMILESC[C@@H]1C[C@@H](c2c([C@H]3C[C@H](C)CC(C)(C)C3)ccc(C(=O)O)c2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C26H38O4/c1-15-9-17(13-25(3,4)11-15)19-7-8-20(23(27)28)22(24(29)30)21(19)18-10-16(2)12-26(5,6)14-18/h7-8,15-18H,9-14H2,1-6H3,(H,27,28)(H,29,30)/t15-,16+,17-,18+/m0/s1
InChIKeyTUIJLMKIOPXQGI-XWTMOSNGSA-N
MW414.59 g/mol
LogP6.94
Rot. Bonds4

About 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid

4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid (PubChem CID 90952057) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid.

Molecular Properties

Compound Name4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid
PubChem CID90952057
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid
SMILESC[C@@H]1C[C@@H](c2c([C@H]3C[C@H](C)CC(C)(C)C3)ccc(C(=O)O)c2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C26H38O4/c1-15-9-17(13-25(3,4)11-15)19-7-8-20(23(27)28)22(24(29)30)21(19)18-10-16(2)12-26(5,6)14-18/h7-8,15-18H,9-14H2,1-6H3,(H,27,28)(H,29,30)/t15-,16+,17-,18+/m0/s1
InChIKeyTUIJLMKIOPXQGI-XWTMOSNGSA-N
XLogP6.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid with MolForge

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Related Compounds

2-hydroxy-3-(3,3,5-trimethylcyclohexyl)benzoic acid
CID 66602392
2-(2-phenylphenyl)-3-(3,3,5-trimethylcyclohexyl)phenol
CID 174475982
2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 114888603
3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid
CID 19693482
2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde
CID 87453061
2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 104825404
benzene-1,2,4,5-tetracarboxylic acid;1,2,2,4,6,6-hexamethylpiperidine
CID 23161986
4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid
CID 65056623
4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 107908566
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
3-(3,3,5-trimethylcyclohexyl)thiophene
CID 150862105
3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid
CID 165449394

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid?
The IUPAC name of 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid (CID 90952057) is 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid.
What is the SMILES notation for 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid?
The canonical SMILES for 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid is C[C@@H]1C[C@@H](c2c([C@H]3C[C@H](C)CC(C)(C)C3)ccc(C(=O)O)c2C(=O)O)CC(C)(C)C1.
What is the InChIKey of 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid?
The InChIKey is TUIJLMKIOPXQGI-XWTMOSNGSA-N. The full InChI is InChI=1S/C26H38O4/c1-15-9-17(13-25(3,4)11-15)19-7-8-20(23(27)28)22(24(29)30)21(19)18-10-16(2)12-26(5,6)14-18/h7-8,15-18H,9-14H2,1-6H3,(H,27,28)(H,29,30)/t15-,16+,17-,18+/m0/s1.
What are the key properties of 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid?
4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid has a molecular weight of 414.59 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]phthalic acid is sourced from PubChem (CID 90952057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).