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

C10H14Na2O6 — CID 22892411

IUPACdisodium;2-(2-acetyloxypropyl)-3-methylbutanedioate
SMILESCC(=O)OC(C)CC(C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H16O6.2Na/c1-5(16-7(3)11)4-8(10(14)15)6(2)9(12)13;;/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyQNNAFYRHSWZFFL-UHFFFAOYSA-L
MW276.20 g/mol
LogP-7.91
Rot. Bonds6

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

disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate (PubChem CID 22892411) has the molecular formula C10H14Na2O6 and a molecular weight of 276.20 g/mol. Its IUPAC name is disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate.

Molecular Properties

Compound Namedisodium;2-(2-acetyloxypropyl)-3-methylbutanedioate
PubChem CID22892411
Molecular FormulaC10H14Na2O6
Molecular Weight276.20 g/mol
Exact Mass276.06
IUPAC Namedisodium;2-(2-acetyloxypropyl)-3-methylbutanedioate
SMILESCC(=O)OC(C)CC(C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H16O6.2Na/c1-5(16-7(3)11)4-8(10(14)15)6(2)9(12)13;;/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyQNNAFYRHSWZFFL-UHFFFAOYSA-L
XLogP-7.91
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 5-7.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Acetoxy-3-methyl-hexanoic acid, methyl ester
CID 560346
CID 139211726
CID 139211726
3-Butoxycarbonyl-5-methoxy-2-methylhexanoic acid
CID 18339208
3-(2-Methoxypropyl)-4-methyloxolane-2,5-dione
CID 21351291
3-(2-Cyclohexyloxypropyl)-4-methyloxolane-2,5-dione
CID 23554034
1-(4-Methyl-2,5-dioxooxolan-3-yl)propan-2-yl acetate
CID 23560381
Disodium;2-(2-hydroxypropyl)-3-methylbutanedioate
CID 23560389
Dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate
CID 23560397
4-Methoxy-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid
CID 54293863
Dimethyl 2-(2-acetyloxy-2-methylpropyl)-3-methylbutanedioate
CID 57683806
Sodium 5-(2-hydroxyethoxy)-3-(2-methoxyethoxycarbonyl)-2-methylhexanoate
CID 57713410
1-O-ethyl 4-O-methyl 2-[(2S,4R)-2-methyloxan-4-yl]butanedioate
CID 58498808

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate?
The IUPAC name of disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate (CID 22892411) is disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate.
What is the SMILES notation for disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate?
The canonical SMILES for disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate is CC(=O)OC(C)CC(C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate?
The InChIKey is QNNAFYRHSWZFFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16O6.2Na/c1-5(16-7(3)11)4-8(10(14)15)6(2)9(12)13;;/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,15);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate?
disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate has a molecular weight of 276.20 g/mol, XLogP of -7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate is sourced from PubChem (CID 22892411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).