sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide

C23H40INaO8 — CID 158205489

IUPACsodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide
SMILESCCCCC(CC)C(=O)OCC1CO1.CCCCC(CC)C(=O)OCC1COC(=O)O1.[I-].[Na+]
InChIInChI=1S/C12H20O5.C11H20O3.HI.Na/c1-3-5-6-9(4-2)11(13)15-7-10-8-16-12(14)17-10;1-3-5-6-9(4-2)11(12)14-8-10-7-13-10;;/h9-10H,3-8H2,1-2H3;9-10H,3-8H2,1-2H3;1H;/q;;;+1/p-1
InChIKeyGBLHPCNHPYJYBA-UHFFFAOYSA-M
MW594.46 g/mol
LogP-1.57
Rot. Bonds14

About sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide

sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide (PubChem CID 158205489) has the molecular formula C23H40INaO8 and a molecular weight of 594.46 g/mol. Its IUPAC name is sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide.

Molecular Properties

Compound Namesodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide
PubChem CID158205489
Molecular FormulaC23H40INaO8
Molecular Weight594.46 g/mol
Exact Mass594.17
IUPAC Namesodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide
SMILESCCCCC(CC)C(=O)OCC1CO1.CCCCC(CC)C(=O)OCC1COC(=O)O1.[I-].[Na+]
InChIInChI=1S/C12H20O5.C11H20O3.HI.Na/c1-3-5-6-9(4-2)11(13)15-7-10-8-16-12(14)17-10;1-3-5-6-9(4-2)11(12)14-8-10-7-13-10;;/h9-10H,3-8H2,1-2H3;9-10H,3-8H2,1-2H3;1H;/q;;;+1/p-1
InChIKeyGBLHPCNHPYJYBA-UHFFFAOYSA-M
XLogP-1.57
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.46
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide with MolForge

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Launch Full Analysis

Related Compounds

oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873
(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate
CID 66882543
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane
CID 158637776
(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
CID 157036865
4-(oxiran-2-ylmethoxymethyl)-1,3-dioxolan-2-one
CID 13170397
(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyl propanoate
CID 150514849
2-ethylhexyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]carbamic acid
CID 66880587
oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate
CID 59408322

Frequently Asked Questions

What is the IUPAC name of sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide?
The IUPAC name of sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide (CID 158205489) is sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide.
What is the SMILES notation for sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide?
The canonical SMILES for sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide is CCCCC(CC)C(=O)OCC1CO1.CCCCC(CC)C(=O)OCC1COC(=O)O1.[I-].[Na+].
What is the InChIKey of sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide?
The InChIKey is GBLHPCNHPYJYBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O5.C11H20O3.HI.Na/c1-3-5-6-9(4-2)11(13)15-7-10-8-16-12(14)17-10;1-3-5-6-9(4-2)11(12)14-8-10-7-13-10;;/h9-10H,3-8H2,1-2H3;9-10H,3-8H2,1-2H3;1H;/q;;;+1/p-1.
What are the key properties of sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide?
sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide has a molecular weight of 594.46 g/mol, XLogP of -1.57, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide is sourced from PubChem (CID 158205489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).