2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid

C18H32O10 — CID 19424391

IUPAC2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid
SMILESCCCOC(OCCC)C(C)(OCCC)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O10/c1-5-8-25-16(26-9-6-2)17(4,27-10-7-3)28-14(21)12-18(24,15(22)23)11-13(19)20/h16,24H,5-12H2,1-4H3,(H,19,20)(H,22,23)
InChIKeyTXJIJOJFTDZPBV-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.53
Rot. Bonds16

About 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid (PubChem CID 19424391) has the molecular formula C18H32O10 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid
PubChem CID19424391
Molecular FormulaC18H32O10
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Name2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid
SMILESCCCOC(OCCC)C(C)(OCCC)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O10/c1-5-8-25-16(26-9-6-2)17(4,27-10-7-3)28-14(21)12-18(24,15(22)23)11-13(19)20/h16,24H,5-12H2,1-4H3,(H,19,20)(H,22,23)
InChIKeyTXJIJOJFTDZPBV-UHFFFAOYSA-N
XLogP1.53
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid (CID 19424391) is 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid is CCCOC(OCCC)C(C)(OCCC)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid?
The InChIKey is TXJIJOJFTDZPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O10/c1-5-8-25-16(26-9-6-2)17(4,27-10-7-3)28-14(21)12-18(24,15(22)23)11-13(19)20/h16,24H,5-12H2,1-4H3,(H,19,20)(H,22,23).
What are the key properties of 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid has a molecular weight of 408.44 g/mol, XLogP of 1.53, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-(1,1,2-tripropoxypropan-2-yloxy)ethyl]butanedioic acid is sourced from PubChem (CID 19424391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).