azane;2-[(E)-oct-1-enyl]butanedioic acid

C12H26N2O4 — CID 173422131

IUPACazane;2-[(E)-oct-1-enyl]butanedioic acid
SMILESCCCCCC/C=C/C(CC(=O)O)C(=O)O.N.N
InChIInChI=1S/C12H20O4.2H3N/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;;/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);2*1H3/b8-7+;;
InChIKeyYABSNEUFLVILKR-MIIBGCIDSA-N
MW262.35 g/mol
LogP3.01
Rot. Bonds9

About azane;2-[(E)-oct-1-enyl]butanedioic acid

azane;2-[(E)-oct-1-enyl]butanedioic acid (PubChem CID 173422131) has the molecular formula C12H26N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is azane;2-[(E)-oct-1-enyl]butanedioic acid.

Molecular Properties

Compound Nameazane;2-[(E)-oct-1-enyl]butanedioic acid
PubChem CID173422131
Molecular FormulaC12H26N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Nameazane;2-[(E)-oct-1-enyl]butanedioic acid
SMILESCCCCCC/C=C/C(CC(=O)O)C(=O)O.N.N
InChIInChI=1S/C12H20O4.2H3N/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;;/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);2*1H3/b8-7+;;
InChIKeyYABSNEUFLVILKR-MIIBGCIDSA-N
XLogP3.01
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
CID 162317914
CID 162317914
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
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
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986

Frequently Asked Questions

What is the IUPAC name of azane;2-[(E)-oct-1-enyl]butanedioic acid?
The IUPAC name of azane;2-[(E)-oct-1-enyl]butanedioic acid (CID 173422131) is azane;2-[(E)-oct-1-enyl]butanedioic acid.
What is the SMILES notation for azane;2-[(E)-oct-1-enyl]butanedioic acid?
The canonical SMILES for azane;2-[(E)-oct-1-enyl]butanedioic acid is CCCCCC/C=C/C(CC(=O)O)C(=O)O.N.N.
What is the InChIKey of azane;2-[(E)-oct-1-enyl]butanedioic acid?
The InChIKey is YABSNEUFLVILKR-MIIBGCIDSA-N. The full InChI is InChI=1S/C12H20O4.2H3N/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;;/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);2*1H3/b8-7+;;.
What are the key properties of azane;2-[(E)-oct-1-enyl]butanedioic acid?
azane;2-[(E)-oct-1-enyl]butanedioic acid has a molecular weight of 262.35 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[(E)-oct-1-enyl]butanedioic acid is sourced from PubChem (CID 173422131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).