sodium;cyclohexane;propanedioic acid

C9H15NaO4 — CID 174967678

IUPACsodium;cyclohexane;propanedioic acid
SMILESO=C(O)CC(=O)O.[CH-]1CCCCC1.[Na+]
InChIInChI=1S/C6H11.C3H4O4.Na/c1-2-4-6-5-3-1;4-2(5)1-3(6)7;/h1H,2-6H2;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyRSVNXAUECTUVAI-UHFFFAOYSA-N
MW210.20 g/mol
LogP-1.30
Rot. Bonds2

About sodium;cyclohexane;propanedioic acid

sodium;cyclohexane;propanedioic acid (PubChem CID 174967678) has the molecular formula C9H15NaO4 and a molecular weight of 210.20 g/mol. Its IUPAC name is sodium;cyclohexane;propanedioic acid.

Molecular Properties

Compound Namesodium;cyclohexane;propanedioic acid
PubChem CID174967678
Molecular FormulaC9H15NaO4
Molecular Weight210.20 g/mol
Exact Mass210.09
IUPAC Namesodium;cyclohexane;propanedioic acid
SMILESO=C(O)CC(=O)O.[CH-]1CCCCC1.[Na+]
InChIInChI=1S/C6H11.C3H4O4.Na/c1-2-4-6-5-3-1;4-2(5)1-3(6)7;/h1H,2-6H2;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyRSVNXAUECTUVAI-UHFFFAOYSA-N
XLogP-1.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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CID 162313099
potassium;acetic acid;cyclohexane
CID 160747714
propanedioic acid;tungsten
CID 22081019
CID 87073401
CID 87073401
propanedioic acid;terbium
CID 87785742
cyclohexane;holmium
CID 176977160
acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane
CID 87899991
magnesium;cyclohexane;hydroxymethanone
CID 175668097
ethene;propanedioic acid
CID 159912302
calcium;propanedioic acid;dichloride
CID 172710665
methanol;propanedioic acid
CID 87156965
propanedioic acid;hydrate;dihydrochloride
CID 173455263

Frequently Asked Questions

What is the IUPAC name of sodium;cyclohexane;propanedioic acid?
The IUPAC name of sodium;cyclohexane;propanedioic acid (CID 174967678) is sodium;cyclohexane;propanedioic acid.
What is the SMILES notation for sodium;cyclohexane;propanedioic acid?
The canonical SMILES for sodium;cyclohexane;propanedioic acid is O=C(O)CC(=O)O.[CH-]1CCCCC1.[Na+].
What is the InChIKey of sodium;cyclohexane;propanedioic acid?
The InChIKey is RSVNXAUECTUVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11.C3H4O4.Na/c1-2-4-6-5-3-1;4-2(5)1-3(6)7;/h1H,2-6H2;1H2,(H,4,5)(H,6,7);/q-1;;+1.
What are the key properties of sodium;cyclohexane;propanedioic acid?
sodium;cyclohexane;propanedioic acid has a molecular weight of 210.20 g/mol, XLogP of -1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cyclohexane;propanedioic acid is sourced from PubChem (CID 174967678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).