(3S)-2-ethyl-3-hydroxypentanedioic acid

C7H12O5 — CID 87322226

IUPAC(3S)-2-ethyl-3-hydroxypentanedioic acid
SMILESCCC(C(=O)O)[C@@H](O)CC(=O)O
InChIInChI=1S/C7H12O5/c1-2-4(7(11)12)5(8)3-6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1
InChIKeyWOBKEWPFNDXDDF-AKGZTFGVSA-N
MW176.17 g/mol
LogP-0.07
Rot. Bonds5

About (3S)-2-ethyl-3-hydroxypentanedioic acid

(3S)-2-ethyl-3-hydroxypentanedioic acid (PubChem CID 87322226) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3S)-2-ethyl-3-hydroxypentanedioic acid.

Molecular Properties

Compound Name(3S)-2-ethyl-3-hydroxypentanedioic acid
PubChem CID87322226
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(3S)-2-ethyl-3-hydroxypentanedioic acid
SMILESCCC(C(=O)O)[C@@H](O)CC(=O)O
InChIInChI=1S/C7H12O5/c1-2-4(7(11)12)5(8)3-6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1
InChIKeyWOBKEWPFNDXDDF-AKGZTFGVSA-N
XLogP-0.07
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
2-ethyl-3-hydroxyoctanoic acid
CID 22508303
(3R)-4-cyano-2-ethyl-3-hydroxybutanoic acid
CID 87077334
octane-1,2,5,6-tetracarboxylic acid
CID 22439322
(2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid
CID 95789909
3-hydroxy-2-(7-oxooctyl)pentanedioic acid
CID 172883532
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
ethanol;3,4,5-trihydroxypentanoic acid
CID 87968346
(2S)-2-ethylbutanedioic acid
CID 6997245
3-hydroxypentanoic acid;methanol
CID 174973747
2,3-diethyl-4-oxopentanoic acid
CID 20649735
5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
CID 87648093

Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethyl-3-hydroxypentanedioic acid?
The IUPAC name of (3S)-2-ethyl-3-hydroxypentanedioic acid (CID 87322226) is (3S)-2-ethyl-3-hydroxypentanedioic acid.
What is the SMILES notation for (3S)-2-ethyl-3-hydroxypentanedioic acid?
The canonical SMILES for (3S)-2-ethyl-3-hydroxypentanedioic acid is CCC(C(=O)O)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-2-ethyl-3-hydroxypentanedioic acid?
The InChIKey is WOBKEWPFNDXDDF-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H12O5/c1-2-4(7(11)12)5(8)3-6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1.
What are the key properties of (3S)-2-ethyl-3-hydroxypentanedioic acid?
(3S)-2-ethyl-3-hydroxypentanedioic acid has a molecular weight of 176.17 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethyl-3-hydroxypentanedioic acid is sourced from PubChem (CID 87322226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).