4-(2-hydroxypentoxy)-4-oxobutanoic acid

C9H16O5 — CID 89428794

IUPAC4-(2-hydroxypentoxy)-4-oxobutanoic acid
SMILESCCCC(O)COC(=O)CCC(=O)O
InChIInChI=1S/C9H16O5/c1-2-3-7(10)6-14-9(13)5-4-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyDBBXNAUSFHXMQW-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.56
Rot. Bonds7

About 4-(2-hydroxypentoxy)-4-oxobutanoic acid

4-(2-hydroxypentoxy)-4-oxobutanoic acid (PubChem CID 89428794) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-(2-hydroxypentoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-hydroxypentoxy)-4-oxobutanoic acid
PubChem CID89428794
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name4-(2-hydroxypentoxy)-4-oxobutanoic acid
SMILESCCCC(O)COC(=O)CCC(=O)O
InChIInChI=1S/C9H16O5/c1-2-3-7(10)6-14-9(13)5-4-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyDBBXNAUSFHXMQW-UHFFFAOYSA-N
XLogP0.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566
4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
CID 101278555
2-hydroxypentyl hexadecanoate
CID 178043487
2-hydroxypentyl heptanoate
CID 19808030
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid
CID 160939981
bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate
CID 123287429
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
2-hydroxyhexyl icosanoate
CID 178043502
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypentoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-hydroxypentoxy)-4-oxobutanoic acid (CID 89428794) is 4-(2-hydroxypentoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-hydroxypentoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-hydroxypentoxy)-4-oxobutanoic acid is CCCC(O)COC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-hydroxypentoxy)-4-oxobutanoic acid?
The InChIKey is DBBXNAUSFHXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-3-7(10)6-14-9(13)5-4-8(11)12/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 4-(2-hydroxypentoxy)-4-oxobutanoic acid?
4-(2-hydroxypentoxy)-4-oxobutanoic acid has a molecular weight of 204.22 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypentoxy)-4-oxobutanoic acid is sourced from PubChem (CID 89428794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).