disodium;2-(2-hydroxypropyl)-3-methylbutanedioate

C8H12Na2O5 — CID 23560389

IUPACdisodium;2-(2-hydroxypropyl)-3-methylbutanedioate
SMILESCC(O)CC(C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H14O5.2Na/c1-4(9)3-6(8(12)13)5(2)7(10)11;;/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyXDMFYMMPHBEJRW-UHFFFAOYSA-L
MW234.16 g/mol
LogP-8.48
Rot. Bonds5

About disodium;2-(2-hydroxypropyl)-3-methylbutanedioate

disodium;2-(2-hydroxypropyl)-3-methylbutanedioate (PubChem CID 23560389) has the molecular formula C8H12Na2O5 and a molecular weight of 234.16 g/mol. Its IUPAC name is disodium;2-(2-hydroxypropyl)-3-methylbutanedioate.

Molecular Properties

Compound Namedisodium;2-(2-hydroxypropyl)-3-methylbutanedioate
PubChem CID23560389
Molecular FormulaC8H12Na2O5
Molecular Weight234.16 g/mol
Exact Mass234.05
IUPAC Namedisodium;2-(2-hydroxypropyl)-3-methylbutanedioate
SMILESCC(O)CC(C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H14O5.2Na/c1-4(9)3-6(8(12)13)5(2)7(10)11;;/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyXDMFYMMPHBEJRW-UHFFFAOYSA-L
XLogP-8.48
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-8.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Butoxycarbonyl-5-methoxy-2-methylhexanoic acid
CID 18339208
3-(2-Hydroxypropyl)pentanedioic acid
CID 18374299
(2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid
CID 20640159
Disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate
CID 22892411
2-(2,3-Dihydroxypropyl)butanedioic acid
CID 22991078
2,2-Bis(2-hydroxypropyl)butanedioic acid
CID 23290240
2-(2-Hydroxypropyl)-3-methylbutanedioic acid;iron
CID 23560385
2-(2-Hydroxypropyl)-3-methylbutanedioic acid;manganese
CID 23560387
2-(2-Hydroxypropyl)-3-methylbutanedioic acid;ZINC
CID 23560388
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate
CID 23560390
Dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate
CID 23560397
Sodium 5-hydroxy-4-methylhexanoate
CID 23703031

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-hydroxypropyl)-3-methylbutanedioate?
The IUPAC name of disodium;2-(2-hydroxypropyl)-3-methylbutanedioate (CID 23560389) is disodium;2-(2-hydroxypropyl)-3-methylbutanedioate.
What is the SMILES notation for disodium;2-(2-hydroxypropyl)-3-methylbutanedioate?
The canonical SMILES for disodium;2-(2-hydroxypropyl)-3-methylbutanedioate is CC(O)CC(C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-hydroxypropyl)-3-methylbutanedioate?
The InChIKey is XDMFYMMPHBEJRW-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14O5.2Na/c1-4(9)3-6(8(12)13)5(2)7(10)11;;/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2-hydroxypropyl)-3-methylbutanedioate?
disodium;2-(2-hydroxypropyl)-3-methylbutanedioate has a molecular weight of 234.16 g/mol, XLogP of -8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-hydroxypropyl)-3-methylbutanedioate is sourced from PubChem (CID 23560389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).