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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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).