4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid

C13H22O5 — CID 174783530

IUPAC4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid
SMILESO=C(O)CC(CO)C(=O)OCCC1CCCCC1
InChIInChI=1S/C13H22O5/c14-9-11(8-12(15)16)13(17)18-7-6-10-4-2-1-3-5-10/h10-11,14H,1-9H2,(H,15,16)
InChIKeyLZOHOGVZRYSYEZ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.58
Rot. Bonds7

About 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid

4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid (PubChem CID 174783530) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid
PubChem CID174783530
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid
SMILESO=C(O)CC(CO)C(=O)OCCC1CCCCC1
InChIInChI=1S/C13H22O5/c14-9-11(8-12(15)16)13(17)18-7-6-10-4-2-1-3-5-10/h10-11,14H,1-9H2,(H,15,16)
InChIKeyLZOHOGVZRYSYEZ-UHFFFAOYSA-N
XLogP1.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid
CID 89404971
2-cyclohexylethyl 2-hydroxyacetate
CID 67340221
2-cyclohexylethyl 2-iodopropanoate
CID 155660085
2-cyclohexylethyl 2-iodopentanoate
CID 155659907
2-cyclohexylethyl carbonochloridate
CID 19994353
3-(2-cyclohexylethyl)-5-hydroxypentanoic acid
CID 19807422
2-cyclopentylethyl methyl carbonate
CID 66771150
2-cyclohexylethyl 2-aminoacetate
CID 54016535
bis(2-cyclopentylethyl) propanedioate
CID 67140627
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
6-cyclohexyl-3-methylhexanoic acid
CID 165358619
3-[2-(3-cyclopentyl-2-methoxypropanoyl)oxyethyl]-4-oxopentanoic acid
CID 163937062

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid (CID 174783530) is 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid is O=C(O)CC(CO)C(=O)OCCC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid?
The InChIKey is LZOHOGVZRYSYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c14-9-11(8-12(15)16)13(17)18-7-6-10-4-2-1-3-5-10/h10-11,14H,1-9H2,(H,15,16).
What are the key properties of 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid?
4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid is sourced from PubChem (CID 174783530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).