3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid

C18H34O3 — CID 146207382

IUPAC3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid
SMILESCC(C)(C)C1CC(CCC(=O)O)CC(C(C)(C)C)C1CO
InChIInChI=1S/C18H34O3/c1-17(2,3)14-9-12(7-8-16(20)21)10-15(13(14)11-19)18(4,5)6/h12-15,19H,7-11H2,1-6H3,(H,20,21)
InChIKeyKHHCWZXBXOUNST-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.19
Rot. Bonds4

About 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid

3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid (PubChem CID 146207382) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid
PubChem CID146207382
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid
SMILESCC(C)(C)C1CC(CCC(=O)O)CC(C(C)(C)C)C1CO
InChIInChI=1S/C18H34O3/c1-17(2,3)14-9-12(7-8-16(20)21)10-15(13(14)11-19)18(4,5)6/h12-15,19H,7-11H2,1-6H3,(H,20,21)
InChIKeyKHHCWZXBXOUNST-UHFFFAOYSA-N
XLogP4.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
3-(3-aminocyclobutyl)propanoic acid
CID 136574712
3-(4,4-dimethylcyclohexyl)propanoic acid
CID 161463484
3-[1-(2-tert-butylcyclohexyl)piperidin-4-yl]propanoic acid
CID 65062639
3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanoic acid
CID 83908252
calcium;3-cyclopentylpropanoic acid;hydride
CID 173013179
3-cyclohexylpropanoic acid;ethane;propane
CID 169257090
3-(thian-4-yl)propanoic acid
CID 82411342
2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol
CID 140706127
3-cyclohepta-3,5-dien-1-ylpropanoic acid
CID 70614890
3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
CID 22567910
methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate
CID 89390311

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid?
The IUPAC name of 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid (CID 146207382) is 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid?
The canonical SMILES for 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid is CC(C)(C)C1CC(CCC(=O)O)CC(C(C)(C)C)C1CO.
What is the InChIKey of 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid?
The InChIKey is KHHCWZXBXOUNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-17(2,3)14-9-12(7-8-16(20)21)10-15(13(14)11-19)18(4,5)6/h12-15,19H,7-11H2,1-6H3,(H,20,21).
What are the key properties of 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid?
3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid has a molecular weight of 298.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 146207382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).