2-(7-hydroxyoctyl)pent-2-enedioic acid

C13H22O5 — CID 162862424

IUPAC2-(7-hydroxyoctyl)pent-2-enedioic acid
SMILESCC(O)CCCCCCC(=CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h8,10,14H,2-7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyAWTOYNQYGPLYRN-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.19
Rot. Bonds10

About 2-(7-hydroxyoctyl)pent-2-enedioic acid

2-(7-hydroxyoctyl)pent-2-enedioic acid (PubChem CID 162862424) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(7-hydroxyoctyl)pent-2-enedioic acid.

Molecular Properties

Compound Name2-(7-hydroxyoctyl)pent-2-enedioic acid
PubChem CID162862424
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-(7-hydroxyoctyl)pent-2-enedioic acid
SMILESCC(O)CCCCCCC(=CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h8,10,14H,2-7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyAWTOYNQYGPLYRN-UHFFFAOYSA-N
XLogP2.19
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxyoctyl)pent-2-enedioic acid?
The IUPAC name of 2-(7-hydroxyoctyl)pent-2-enedioic acid (CID 162862424) is 2-(7-hydroxyoctyl)pent-2-enedioic acid.
What is the SMILES notation for 2-(7-hydroxyoctyl)pent-2-enedioic acid?
The canonical SMILES for 2-(7-hydroxyoctyl)pent-2-enedioic acid is CC(O)CCCCCCC(=CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(7-hydroxyoctyl)pent-2-enedioic acid?
The InChIKey is AWTOYNQYGPLYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h8,10,14H,2-7,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(7-hydroxyoctyl)pent-2-enedioic acid?
2-(7-hydroxyoctyl)pent-2-enedioic acid has a molecular weight of 258.31 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxyoctyl)pent-2-enedioic acid is sourced from PubChem (CID 162862424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).