disodium;2-[(E)-dodec-1-enyl]butanedioate

C16H26Na2O4 — CID 6453450

IUPACdisodium;2-[(E)-dodec-1-enyl]butanedioate
SMILESCCCCCCCCCC/C=C/C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H28O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;;/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2/b12-11+;;
InChIKeyUOBFGRVCPMFAPP-YHPRVSEPSA-L
MW328.36 g/mol
LogP-4.41
Rot. Bonds13

About disodium;2-[(E)-dodec-1-enyl]butanedioate

disodium;2-[(E)-dodec-1-enyl]butanedioate (PubChem CID 6453450) has the molecular formula C16H26Na2O4 and a molecular weight of 328.36 g/mol. Its IUPAC name is disodium;2-[(E)-dodec-1-enyl]butanedioate.

Molecular Properties

Compound Namedisodium;2-[(E)-dodec-1-enyl]butanedioate
PubChem CID6453450
Molecular FormulaC16H26Na2O4
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Namedisodium;2-[(E)-dodec-1-enyl]butanedioate
SMILESCCCCCCCCCC/C=C/C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H28O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;;/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2/b12-11+;;
InChIKeyUOBFGRVCPMFAPP-YHPRVSEPSA-L
XLogP-4.41
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 5-4.41
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of disodium;2-[(E)-dodec-1-enyl]butanedioate?
The IUPAC name of disodium;2-[(E)-dodec-1-enyl]butanedioate (CID 6453450) is disodium;2-[(E)-dodec-1-enyl]butanedioate.
What is the SMILES notation for disodium;2-[(E)-dodec-1-enyl]butanedioate?
The canonical SMILES for disodium;2-[(E)-dodec-1-enyl]butanedioate is CCCCCCCCCC/C=C/C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[(E)-dodec-1-enyl]butanedioate?
The InChIKey is UOBFGRVCPMFAPP-YHPRVSEPSA-L. The full InChI is InChI=1S/C16H28O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;;/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2/b12-11+;;.
What are the key properties of disodium;2-[(E)-dodec-1-enyl]butanedioate?
disodium;2-[(E)-dodec-1-enyl]butanedioate has a molecular weight of 328.36 g/mol, XLogP of -4.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(E)-dodec-1-enyl]butanedioate is sourced from PubChem (CID 6453450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).