(3R)-3-butyl-2-oxopentanedioic acid

C9H14O5 — CID 165416420

IUPAC(3R)-3-butyl-2-oxopentanedioic acid
SMILESCCCC[C@H](CC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-2-3-4-6(5-7(10)11)8(12)9(13)14/h6H,2-5H2,1H3,(H,10,11)(H,13,14)/t6-/m1/s1
InChIKeyRVKQLIHFWCFUHE-ZCFIWIBFSA-N
MW202.21 g/mol
LogP0.92
Rot. Bonds7

About (3R)-3-butyl-2-oxopentanedioic acid

(3R)-3-butyl-2-oxopentanedioic acid (PubChem CID 165416420) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3R)-3-butyl-2-oxopentanedioic acid.

Molecular Properties

Compound Name(3R)-3-butyl-2-oxopentanedioic acid
PubChem CID165416420
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3R)-3-butyl-2-oxopentanedioic acid
SMILESCCCC[C@H](CC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-2-3-4-6(5-7(10)11)8(12)9(13)14/h6H,2-5H2,1H3,(H,10,11)(H,13,14)/t6-/m1/s1
InChIKeyRVKQLIHFWCFUHE-ZCFIWIBFSA-N
XLogP0.92
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
CID 87764035
CID 87764035
3-propan-2-yloxycarbonylheptanoic acid
CID 139963365
3-sulfanylcarbonylundecanoic acid
CID 88730935
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
4-oxo-3-undecylheptadecanoic acid
CID 54465348
CID 87702087
CID 87702087
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid
CID 162150984
azane;2,7-dibutyloctanedioic acid
CID 174821009
(2S)-2-propylbutanedioic acid
CID 12648185

Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-2-oxopentanedioic acid?
The IUPAC name of (3R)-3-butyl-2-oxopentanedioic acid (CID 165416420) is (3R)-3-butyl-2-oxopentanedioic acid.
What is the SMILES notation for (3R)-3-butyl-2-oxopentanedioic acid?
The canonical SMILES for (3R)-3-butyl-2-oxopentanedioic acid is CCCC[C@H](CC(=O)O)C(=O)C(=O)O.
What is the InChIKey of (3R)-3-butyl-2-oxopentanedioic acid?
The InChIKey is RVKQLIHFWCFUHE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-3-4-6(5-7(10)11)8(12)9(13)14/h6H,2-5H2,1H3,(H,10,11)(H,13,14)/t6-/m1/s1.
What are the key properties of (3R)-3-butyl-2-oxopentanedioic acid?
(3R)-3-butyl-2-oxopentanedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-2-oxopentanedioic acid is sourced from PubChem (CID 165416420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).