3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid

C9H16O5 — CID 533753

IUPAC3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid
SMILESCCOC(=O)C(C)(CC)C(O)C(=O)O
InChIInChI=1S/C9H16O5/c1-4-9(3,6(10)7(11)12)8(13)14-5-2/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyNOSBHYNZIYVPNA-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.41
Rot. Bonds5

About 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid

3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid (PubChem CID 533753) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid
PubChem CID533753
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid
SMILESCCOC(=O)C(C)(CC)C(O)C(=O)O
InChIInChI=1S/C9H16O5/c1-4-9(3,6(10)7(11)12)8(13)14-5-2/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyNOSBHYNZIYVPNA-UHFFFAOYSA-N
XLogP0.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Diisoamyl Malate
CID 10308226
2-Ethyl-3-hydroxybutanedioic acid
CID 439619
Diisoamyl tartrate
CID 220771
3-Ethylmalate
CID 21145023
diethyl (2R,3R)-2-methyl-3-hydroxysuccinate
CID 440395
Di-(2-methylbutyl)-DL-malate
CID 18718393
Diethyl 2-hydroxy-3-methylsuccinate
CID 582908
Butanedioic acid, hydroxy-, dipentyl ester, (+/-)-
CID 538423
Dipentyl tartrate
CID 88485
(2S,3R)-2-ethyl-3-hydroxybutanedioic acid
CID 14988521
3-Hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate
CID 44176395
3-Hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid
CID 44176396

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid?
The IUPAC name of 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid (CID 533753) is 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid is CCOC(=O)C(C)(CC)C(O)C(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid?
The InChIKey is NOSBHYNZIYVPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-9(3,6(10)7(11)12)8(13)14-5-2/h6,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid?
3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid has a molecular weight of 204.22 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-hydroxy-3-methylpentanoic acid is sourced from PubChem (CID 533753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).