2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid

C14H20O4 — CID 107431944

IUPAC2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid
SMILESCC1CC(C)(C)CC(O)(c2occc2C(=O)O)C1
InChIInChI=1S/C14H20O4/c1-9-6-13(2,3)8-14(17,7-9)11-10(12(15)16)4-5-18-11/h4-5,9,17H,6-8H2,1-3H3,(H,15,16)
InChIKeyLCZVPKXGQDYNPT-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.01
Rot. Bonds2

About 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid

2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid (PubChem CID 107431944) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid
PubChem CID107431944
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid
SMILESCC1CC(C)(C)CC(O)(c2occc2C(=O)O)C1
InChIInChI=1S/C14H20O4/c1-9-6-13(2,3)8-14(17,7-9)11-10(12(15)16)4-5-18-11/h4-5,9,17H,6-8H2,1-3H3,(H,15,16)
InChIKeyLCZVPKXGQDYNPT-UHFFFAOYSA-N
XLogP3.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-hydroxy-3-methylcyclopentyl)furan-3-carboxylic acid
CID 107432289
2-(1-hydroxy-3-propan-2-ylcyclobutyl)furan-3-carboxylic acid
CID 107432685
2-(4-amino-1-hydroxycyclohexyl)furan-3-carboxylic acid
CID 107432446
2-(1-hydroxy-2-methylcyclobutyl)furan-3-carboxylic acid
CID 126981374
2-(4-hydroxyazepan-4-yl)furan-3-carboxylic acid
CID 107432569
2-(1-hydroxy-4-propylcycloheptyl)furan-3-carboxylic acid
CID 107432327
benzene-1,2,4,5-tetracarboxylic acid;1,2,2,4,6,6-hexamethylpiperidine
CID 23161986
3,3,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)cyclohexan-1-ol
CID 114722876
1,1,3-trimethylcyclobutane
CID 12656861
1-(3-methoxypyrazin-2-yl)-3,3,5-trimethylcyclohexan-1-ol
CID 104514425
2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid
CID 103248743
2-hydroxybenzoic acid;2,2,4,6,6-pentamethylpiperidine
CID 21292179

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid?
The IUPAC name of 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid (CID 107431944) is 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid is CC1CC(C)(C)CC(O)(c2occc2C(=O)O)C1.
What is the InChIKey of 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid?
The InChIKey is LCZVPKXGQDYNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-6-13(2,3)8-14(17,7-9)11-10(12(15)16)4-5-18-11/h4-5,9,17H,6-8H2,1-3H3,(H,15,16).
What are the key properties of 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid?
2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,3,5-trimethylcyclohexyl)furan-3-carboxylic acid is sourced from PubChem (CID 107431944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).