disodium;2-oct-1-enylbutanedioate

C12H18Na2O4 — CID 71438248

IUPACdisodium;2-oct-1-enylbutanedioate
SMILESCCCCCCC=CC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H20O4.2Na/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);;/q;2*+1/p-2
InChIKeyVTTZNHFOGZURNY-UHFFFAOYSA-L
MW272.25 g/mol
LogP-5.97
Rot. Bonds9

About disodium;2-oct-1-enylbutanedioate

disodium;2-oct-1-enylbutanedioate (PubChem CID 71438248) has the molecular formula C12H18Na2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is disodium;2-oct-1-enylbutanedioate.

Molecular Properties

Compound Namedisodium;2-oct-1-enylbutanedioate
PubChem CID71438248
Molecular FormulaC12H18Na2O4
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Namedisodium;2-oct-1-enylbutanedioate
SMILESCCCCCCC=CC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H20O4.2Na/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);;/q;2*+1/p-2
InChIKeyVTTZNHFOGZURNY-UHFFFAOYSA-L
XLogP-5.97
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-5.97
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-oct-1-enylbutanedioate?
The IUPAC name of disodium;2-oct-1-enylbutanedioate (CID 71438248) is disodium;2-oct-1-enylbutanedioate.
What is the SMILES notation for disodium;2-oct-1-enylbutanedioate?
The canonical SMILES for disodium;2-oct-1-enylbutanedioate is CCCCCCC=CC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-oct-1-enylbutanedioate?
The InChIKey is VTTZNHFOGZURNY-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H20O4.2Na/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);;/q;2*+1/p-2.
What are the key properties of disodium;2-oct-1-enylbutanedioate?
disodium;2-oct-1-enylbutanedioate has a molecular weight of 272.25 g/mol, XLogP of -5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-oct-1-enylbutanedioate is sourced from PubChem (CID 71438248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).