2-octylpent-2-enedioic acid

C13H22O4 — CID 78151404

IUPAC2-octylpent-2-enedioic acid
SMILESCCCCCCCCC(=CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h9H,2-8,10H2,1H3,(H,14,15)(H,16,17)
InChIKeyNIXDINZDFZJZHG-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.22
Rot. Bonds10

About 2-octylpent-2-enedioic acid

2-octylpent-2-enedioic acid (PubChem CID 78151404) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-octylpent-2-enedioic acid.

Molecular Properties

Compound Name2-octylpent-2-enedioic acid
PubChem CID78151404
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-octylpent-2-enedioic acid
SMILESCCCCCCCCC(=CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h9H,2-8,10H2,1H3,(H,14,15)(H,16,17)
InChIKeyNIXDINZDFZJZHG-UHFFFAOYSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

5-methylidene-2-tridecylhex-2-enedioic acid
CID 88738704
4-hydroxyicos-3-enoic acid
CID 88697964
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
4-hydroxynon-3-enoic acid
CID 74031263
(2Z)-2-ethylideneicosanoic acid
CID 130276561
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(Z)-2-decylbut-2-enedioic acid
CID 18386424
formic acid;icosanoic acid
CID 161473849
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
pentakis(decanoic acid);tetradecanoic acid
CID 173200297

Frequently Asked Questions

What is the IUPAC name of 2-octylpent-2-enedioic acid?
The IUPAC name of 2-octylpent-2-enedioic acid (CID 78151404) is 2-octylpent-2-enedioic acid.
What is the SMILES notation for 2-octylpent-2-enedioic acid?
The canonical SMILES for 2-octylpent-2-enedioic acid is CCCCCCCCC(=CCC(=O)O)C(=O)O.
What is the InChIKey of 2-octylpent-2-enedioic acid?
The InChIKey is NIXDINZDFZJZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h9H,2-8,10H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-octylpent-2-enedioic acid?
2-octylpent-2-enedioic acid has a molecular weight of 242.31 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylpent-2-enedioic acid is sourced from PubChem (CID 78151404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).