sodium;dodecane;propanedioic acid

C15H29NaO4 — CID 174969045

IUPACsodium;dodecane;propanedioic acid
SMILESO=C(O)CC(=O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C3H4O4.Na/c1-3-5-7-9-11-12-10-8-6-4-2;4-2(5)1-3(6)7;/h1,3-12H2,2H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyHDXISCCXNQWCQD-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.29
Rot. Bonds11

About sodium;dodecane;propanedioic acid

sodium;dodecane;propanedioic acid (PubChem CID 174969045) has the molecular formula C15H29NaO4 and a molecular weight of 296.38 g/mol. Its IUPAC name is sodium;dodecane;propanedioic acid.

Molecular Properties

Compound Namesodium;dodecane;propanedioic acid
PubChem CID174969045
Molecular FormulaC15H29NaO4
Molecular Weight296.38 g/mol
Exact Mass296.20
IUPAC Namesodium;dodecane;propanedioic acid
SMILESO=C(O)CC(=O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C3H4O4.Na/c1-3-5-7-9-11-12-10-8-6-4-2;4-2(5)1-3(6)7;/h1,3-12H2,2H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyHDXISCCXNQWCQD-UHFFFAOYSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium;dodecane;propanedioic acid?
The IUPAC name of sodium;dodecane;propanedioic acid (CID 174969045) is sodium;dodecane;propanedioic acid.
What is the SMILES notation for sodium;dodecane;propanedioic acid?
The canonical SMILES for sodium;dodecane;propanedioic acid is O=C(O)CC(=O)O.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;dodecane;propanedioic acid?
The InChIKey is HDXISCCXNQWCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25.C3H4O4.Na/c1-3-5-7-9-11-12-10-8-6-4-2;4-2(5)1-3(6)7;/h1,3-12H2,2H3;1H2,(H,4,5)(H,6,7);/q-1;;+1.
What are the key properties of sodium;dodecane;propanedioic acid?
sodium;dodecane;propanedioic acid has a molecular weight of 296.38 g/mol, XLogP of 1.29, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane;propanedioic acid is sourced from PubChem (CID 174969045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).