2-(8-aminooct-1-enyl)butanedioic acid

C12H21NO4 — CID 173347452

IUPAC2-(8-aminooct-1-enyl)butanedioic acid
SMILESNCCCCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H21NO4/c13-8-6-4-2-1-3-5-7-10(12(16)17)9-11(14)15/h5,7,10H,1-4,6,8-9,13H2,(H,14,15)(H,16,17)
InChIKeyZWTOXJGHNJLSSE-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.63
Rot. Bonds10

About 2-(8-aminooct-1-enyl)butanedioic acid

2-(8-aminooct-1-enyl)butanedioic acid (PubChem CID 173347452) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(8-aminooct-1-enyl)butanedioic acid.

Molecular Properties

Compound Name2-(8-aminooct-1-enyl)butanedioic acid
PubChem CID173347452
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(8-aminooct-1-enyl)butanedioic acid
SMILESNCCCCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H21NO4/c13-8-6-4-2-1-3-5-7-10(12(16)17)9-11(14)15/h5,7,10H,1-4,6,8-9,13H2,(H,14,15)(H,16,17)
InChIKeyZWTOXJGHNJLSSE-UHFFFAOYSA-N
XLogP1.63
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.63
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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Related Compounds

2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
butane-1,1-diol;2-dodec-1-enylbutanedioic acid
CID 174804232
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
(Z)-12-amino-3-hydroxydodec-5-enoic acid
CID 146253677

Frequently Asked Questions

What is the IUPAC name of 2-(8-aminooct-1-enyl)butanedioic acid?
The IUPAC name of 2-(8-aminooct-1-enyl)butanedioic acid (CID 173347452) is 2-(8-aminooct-1-enyl)butanedioic acid.
What is the SMILES notation for 2-(8-aminooct-1-enyl)butanedioic acid?
The canonical SMILES for 2-(8-aminooct-1-enyl)butanedioic acid is NCCCCCCC=CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(8-aminooct-1-enyl)butanedioic acid?
The InChIKey is ZWTOXJGHNJLSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c13-8-6-4-2-1-3-5-7-10(12(16)17)9-11(14)15/h5,7,10H,1-4,6,8-9,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-(8-aminooct-1-enyl)butanedioic acid?
2-(8-aminooct-1-enyl)butanedioic acid has a molecular weight of 243.30 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-aminooct-1-enyl)butanedioic acid is sourced from PubChem (CID 173347452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).