disodium;2-propan-2-yl-2-propylpropanedioate

C9H14Na2O4 — CID 139411756

IUPACdisodium;2-propan-2-yl-2-propylpropanedioate
SMILESCCCC(C(=O)[O-])(C(=O)[O-])C(C)C.[Na+].[Na+]
InChIInChI=1S/C9H16O4.2Na/c1-4-5-9(6(2)3,7(10)11)8(12)13;;/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyMTWJAZHVBNKDAH-UHFFFAOYSA-L
MW232.19 g/mol
LogP-7.06
Rot. Bonds5

About disodium;2-propan-2-yl-2-propylpropanedioate

disodium;2-propan-2-yl-2-propylpropanedioate (PubChem CID 139411756) has the molecular formula C9H14Na2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is disodium;2-propan-2-yl-2-propylpropanedioate.

Molecular Properties

Compound Namedisodium;2-propan-2-yl-2-propylpropanedioate
PubChem CID139411756
Molecular FormulaC9H14Na2O4
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Namedisodium;2-propan-2-yl-2-propylpropanedioate
SMILESCCCC(C(=O)[O-])(C(=O)[O-])C(C)C.[Na+].[Na+]
InChIInChI=1S/C9H16O4.2Na/c1-4-5-9(6(2)3,7(10)11)8(12)13;;/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyMTWJAZHVBNKDAH-UHFFFAOYSA-L
XLogP-7.06
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-7.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
CID 139411544
lithium;sodium;2,2-dipropylpropanedioate
CID 139411996
2-methoxycarbonyl-2-propan-2-ylpentanoic acid
CID 174500981
silver 2,2-dimethylpentanoate
CID 121375132
2-ethyl-2-hydroxypentanoate
CID 18183072
(2S)-2-ethyl-2-methylpentanoate
CID 86306121
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
2-amino-2-sulfanylpentanoate
CID 20849030
sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate
CID 87881322
2-acetyl-2-sulfanylpentanoate
CID 23220781
lithium;potassium;2-tert-butyl-2-propylpropanedioate
CID 139411179
(3S)-2,2-dimethyl-3-propan-2-ylhexan-3-ol
CID 59910933

Frequently Asked Questions

What is the IUPAC name of disodium;2-propan-2-yl-2-propylpropanedioate?
The IUPAC name of disodium;2-propan-2-yl-2-propylpropanedioate (CID 139411756) is disodium;2-propan-2-yl-2-propylpropanedioate.
What is the SMILES notation for disodium;2-propan-2-yl-2-propylpropanedioate?
The canonical SMILES for disodium;2-propan-2-yl-2-propylpropanedioate is CCCC(C(=O)[O-])(C(=O)[O-])C(C)C.[Na+].[Na+].
What is the InChIKey of disodium;2-propan-2-yl-2-propylpropanedioate?
The InChIKey is MTWJAZHVBNKDAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16O4.2Na/c1-4-5-9(6(2)3,7(10)11)8(12)13;;/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;2-propan-2-yl-2-propylpropanedioate?
disodium;2-propan-2-yl-2-propylpropanedioate has a molecular weight of 232.19 g/mol, XLogP of -7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-propan-2-yl-2-propylpropanedioate is sourced from PubChem (CID 139411756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).