sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate

C20H31NaO8 — CID 20825185

IUPACsodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate
SMILESCCC(C(=O)O)C(CC1(C(C)C)C(=O)OCC1OC(=O)C(C)(C)CC)C(=O)[O-].[Na+]
InChIInChI=1S/C20H32O8.Na/c1-7-12(15(21)22)13(16(23)24)9-20(11(3)4)14(10-27-18(20)26)28-17(25)19(5,6)8-2;/h11-14H,7-10H2,1-6H3,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeyBLRCGZTTXWJAIE-UHFFFAOYSA-M
MW422.45 g/mol
LogP-1.60
Rot. Bonds10

About sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate

sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate (PubChem CID 20825185) has the molecular formula C20H31NaO8 and a molecular weight of 422.45 g/mol. Its IUPAC name is sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate.

Molecular Properties

Compound Namesodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate
PubChem CID20825185
Molecular FormulaC20H31NaO8
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Namesodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate
SMILESCCC(C(=O)O)C(CC1(C(C)C)C(=O)OCC1OC(=O)C(C)(C)CC)C(=O)[O-].[Na+]
InChIInChI=1S/C20H32O8.Na/c1-7-12(15(21)22)13(16(23)24)9-20(11(3)4)14(10-27-18(20)26)28-17(25)19(5,6)8-2;/h11-14H,7-10H2,1-6H3,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeyBLRCGZTTXWJAIE-UHFFFAOYSA-M
XLogP-1.60
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate with MolForge

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Related Compounds

(3S,5R)-3-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(2-hydroxypropan-2-yl)-2-oxooxolane-3-carboxylic acid
CID 145951353
(3S,3aR,6R,6aS)-6-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276098
(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one
CID 163139753
Cinatrin C2
CID 131946
5-Acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid
CID 23557998
CID 133112752
CID 133112752
2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid
CID 175829320
2-[(3S,4S,5R)-5-[(1S)-1-acetyloxypropyl]-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid
CID 175829350
(2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid
CID 156580435
2-(5-Butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid
CID 12897708
2-Octoxy-3-[2-(oxolan-2-ylmethoxy)ethyl]undecane-1,2,3-tricarboxylic acid
CID 17818887
2-(3-Methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid
CID 18415617

Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate?
The IUPAC name of sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate (CID 20825185) is sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate.
What is the SMILES notation for sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate?
The canonical SMILES for sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate is CCC(C(=O)O)C(CC1(C(C)C)C(=O)OCC1OC(=O)C(C)(C)CC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate?
The InChIKey is BLRCGZTTXWJAIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O8.Na/c1-7-12(15(21)22)13(16(23)24)9-20(11(3)4)14(10-27-18(20)26)28-17(25)19(5,6)8-2;/h11-14H,7-10H2,1-6H3,(H,21,22)(H,23,24);/q;+1/p-1.
What are the key properties of sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate?
sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate has a molecular weight of 422.45 g/mol, XLogP of -1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate is sourced from PubChem (CID 20825185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).