(2R)-2-pentylbutanedioic acid

C9H16O4 — CID 6708681

IUPAC(2R)-2-pentylbutanedioic acid
SMILESCCCCC[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKeyFNZSVEHJZREFPF-SSDOTTSWSA-N
MW188.22 g/mol
LogP1.74
Rot. Bonds7

About (2R)-2-pentylbutanedioic acid

(2R)-2-pentylbutanedioic acid (PubChem CID 6708681) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2R)-2-pentylbutanedioic acid.

Molecular Properties

Compound Name(2R)-2-pentylbutanedioic acid
PubChem CID6708681
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2R)-2-pentylbutanedioic acid
SMILESCCCCC[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKeyFNZSVEHJZREFPF-SSDOTTSWSA-N
XLogP1.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-pentylbutanedioic acid?
The IUPAC name of (2R)-2-pentylbutanedioic acid (CID 6708681) is (2R)-2-pentylbutanedioic acid.
What is the SMILES notation for (2R)-2-pentylbutanedioic acid?
The canonical SMILES for (2R)-2-pentylbutanedioic acid is CCCCC[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-pentylbutanedioic acid?
The InChIKey is FNZSVEHJZREFPF-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1.
What are the key properties of (2R)-2-pentylbutanedioic acid?
(2R)-2-pentylbutanedioic acid has a molecular weight of 188.22 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-pentylbutanedioic acid is sourced from PubChem (CID 6708681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).