5-butoxy-2-hydroxy-5-oxopentanoic acid

C9H16O5 — CID 174935037

IUPAC5-butoxy-2-hydroxy-5-oxopentanoic acid
SMILESCCCCOC(=O)CCC(O)C(=O)O
InChIInChI=1S/C9H16O5/c1-2-3-6-14-8(11)5-4-7(10)9(12)13/h7,10H,2-6H2,1H3,(H,12,13)
InChIKeyPAIRHDBGOHMSAX-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.56
Rot. Bonds7

About 5-butoxy-2-hydroxy-5-oxopentanoic acid

5-butoxy-2-hydroxy-5-oxopentanoic acid (PubChem CID 174935037) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-butoxy-2-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-butoxy-2-hydroxy-5-oxopentanoic acid
PubChem CID174935037
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name5-butoxy-2-hydroxy-5-oxopentanoic acid
SMILESCCCCOC(=O)CCC(O)C(=O)O
InChIInChI=1S/C9H16O5/c1-2-3-6-14-8(11)5-4-7(10)9(12)13/h7,10H,2-6H2,1H3,(H,12,13)
InChIKeyPAIRHDBGOHMSAX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dipropyl (2R)-2-hydroxypentanedioate
CID 101034397
dipropyl 2-hydroxypentanedioate
CID 141161532
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
dibutyl 2-propylpentanedioate
CID 175323703
butyl acetate;butyl butanoate;2-hydroxypropanoic acid
CID 174908523
dibutyl heptadecanedioate
CID 87117348
(2R)-2-hydroxyhexanoic acid
CID 6995511
2-hydroxypropanoic acid;tetradecyl tetradecanoate
CID 159813702
butyl 4,6-diaminohexanoate
CID 87271987
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-hydroxy-5-oxopentanoic acid?
The IUPAC name of 5-butoxy-2-hydroxy-5-oxopentanoic acid (CID 174935037) is 5-butoxy-2-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for 5-butoxy-2-hydroxy-5-oxopentanoic acid?
The canonical SMILES for 5-butoxy-2-hydroxy-5-oxopentanoic acid is CCCCOC(=O)CCC(O)C(=O)O.
What is the InChIKey of 5-butoxy-2-hydroxy-5-oxopentanoic acid?
The InChIKey is PAIRHDBGOHMSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-3-6-14-8(11)5-4-7(10)9(12)13/h7,10H,2-6H2,1H3,(H,12,13).
What are the key properties of 5-butoxy-2-hydroxy-5-oxopentanoic acid?
5-butoxy-2-hydroxy-5-oxopentanoic 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 5-butoxy-2-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 174935037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).