2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid

C15H26O5 — CID 175334964

IUPAC2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid
SMILESCCCCCCC=CC(CC(=O)O)(C(=O)O)C(O)CC
InChIInChI=1S/C15H26O5/c1-3-5-6-7-8-9-10-15(14(19)20,11-13(17)18)12(16)4-2/h9-10,12,16H,3-8,11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUCCJRBZSKJVXIR-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.83
Rot. Bonds11

About 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid

2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid (PubChem CID 175334964) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid.

Molecular Properties

Compound Name2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid
PubChem CID175334964
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid
SMILESCCCCCCC=CC(CC(=O)O)(C(=O)O)C(O)CC
InChIInChI=1S/C15H26O5/c1-3-5-6-7-8-9-10-15(14(19)20,11-13(17)18)12(16)4-2/h9-10,12,16H,3-8,11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUCCJRBZSKJVXIR-UHFFFAOYSA-N
XLogP2.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid?
The IUPAC name of 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid (CID 175334964) is 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid.
What is the SMILES notation for 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid?
The canonical SMILES for 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid is CCCCCCC=CC(CC(=O)O)(C(=O)O)C(O)CC.
What is the InChIKey of 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid?
The InChIKey is UCCJRBZSKJVXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-3-5-6-7-8-9-10-15(14(19)20,11-13(17)18)12(16)4-2/h9-10,12,16H,3-8,11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid?
2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid has a molecular weight of 286.37 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropyl)-2-oct-1-enylbutanedioic acid is sourced from PubChem (CID 175334964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).