4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid

C18H24O6 — CID 54282195

IUPAC4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)OC(CCO)C2CCC(CO)CC2)cc1
InChIInChI=1S/C18H24O6/c19-10-9-16(13-3-1-12(11-20)2-4-13)24-18(23)15-7-5-14(6-8-15)17(21)22/h5-8,12-13,16,19-20H,1-4,9-11H2,(H,21,22)
InChIKeyRROBOEREZWOISL-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.09
Rot. Bonds7

About 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid

4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid (PubChem CID 54282195) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid
PubChem CID54282195
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)OC(CCO)C2CCC(CO)CC2)cc1
InChIInChI=1S/C18H24O6/c19-10-9-16(13-3-1-12(11-20)2-4-13)24-18(23)15-7-5-14(6-8-15)17(21)22/h5-8,12-13,16,19-20H,1-4,9-11H2,(H,21,22)
InChIKeyRROBOEREZWOISL-UHFFFAOYSA-N
XLogP2.09
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 45157494
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 175291008
4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid
CID 91166275
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
CID 22728349
4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid
CID 102123438
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate
CID 159543394
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid
CID 89158469
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 94373344

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid?
The IUPAC name of 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid (CID 54282195) is 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid.
What is the SMILES notation for 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid?
The canonical SMILES for 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid is O=C(O)c1ccc(C(=O)OC(CCO)C2CCC(CO)CC2)cc1.
What is the InChIKey of 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid?
The InChIKey is RROBOEREZWOISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c19-10-9-16(13-3-1-12(11-20)2-4-13)24-18(23)15-7-5-14(6-8-15)17(21)22/h5-8,12-13,16,19-20H,1-4,9-11H2,(H,21,22).
What are the key properties of 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid?
4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid has a molecular weight of 336.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid is sourced from PubChem (CID 54282195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).