2-hydroxy-3-propylbutanedioate

C7H10O5-2 — CID 5460112

IUPAC2-hydroxy-3-propylbutanedioate
SMILESCCCC(C(=O)[O-])C(O)C(=O)[O-]
InChIInChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2
InChIKeyLOLHYFQEDPGSHZ-UHFFFAOYSA-L
MW174.15 g/mol
LogP-2.74
Rot. Bonds5

About 2-hydroxy-3-propylbutanedioate

2-hydroxy-3-propylbutanedioate (PubChem CID 5460112) has the molecular formula C7H10O5-2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 2-hydroxy-3-propylbutanedioate.

Molecular Properties

Compound Name2-hydroxy-3-propylbutanedioate
PubChem CID5460112
Molecular FormulaC7H10O5-2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name2-hydroxy-3-propylbutanedioate
SMILESCCCC(C(=O)[O-])C(O)C(=O)[O-]
InChIInChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2
InChIKeyLOLHYFQEDPGSHZ-UHFFFAOYSA-L
XLogP-2.74
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-propylbutanedioate?
The IUPAC name of 2-hydroxy-3-propylbutanedioate (CID 5460112) is 2-hydroxy-3-propylbutanedioate.
What is the SMILES notation for 2-hydroxy-3-propylbutanedioate?
The canonical SMILES for 2-hydroxy-3-propylbutanedioate is CCCC(C(=O)[O-])C(O)C(=O)[O-].
What is the InChIKey of 2-hydroxy-3-propylbutanedioate?
The InChIKey is LOLHYFQEDPGSHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2.
What are the key properties of 2-hydroxy-3-propylbutanedioate?
2-hydroxy-3-propylbutanedioate has a molecular weight of 174.15 g/mol, XLogP of -2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-propylbutanedioate is sourced from PubChem (CID 5460112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).