[3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate

C24H40O13 — CID 144635762

IUPAC[3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate
SMILESCOC(COC=O)C(C)(C)OCC(CCC1COC(=O)O1)COCC(O)C(C)(C)OCC1COC(=O)O1
InChIInChI=1S/C24H40O13/c1-23(2,35-12-18-11-33-22(28)37-18)19(26)13-30-8-16(6-7-17-10-32-21(27)36-17)9-34-24(3,4)20(29-5)14-31-15-25/h15-20,26H,6-14H2,1-5H3
InChIKeyNXYAFVXPUOBLCJ-UHFFFAOYSA-N
MW536.57 g/mol
LogP1.61
Rot. Bonds19

About [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate

[3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate (PubChem CID 144635762) has the molecular formula C24H40O13 and a molecular weight of 536.57 g/mol. Its IUPAC name is [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate.

Molecular Properties

Compound Name[3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate
PubChem CID144635762
Molecular FormulaC24H40O13
Molecular Weight536.57 g/mol
Exact Mass536.25
IUPAC Name[3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate
SMILESCOC(COC=O)C(C)(C)OCC(CCC1COC(=O)O1)COCC(O)C(C)(C)OCC1COC(=O)O1
InChIInChI=1S/C24H40O13/c1-23(2,35-12-18-11-33-22(28)37-18)19(26)13-30-8-16(6-7-17-10-32-21(27)36-17)9-34-24(3,4)20(29-5)14-31-15-25/h15-20,26H,6-14H2,1-5H3
InChIKeyNXYAFVXPUOBLCJ-UHFFFAOYSA-N
XLogP1.61
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate with MolForge

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Launch Full Analysis

Related Compounds

[2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate
CID 163276160
4-(3-methylbutyl)-1,3-dioxolan-2-one
CID 138595323
CID 58831256
CID 58831256
carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane
CID 158637776
(4R)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-one
CID 124674242
1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyloxidanium
CID 142966378
4-[3-(1-hydroxyethoxy)propyl]-1,3-dioxolan-2-one
CID 70218868
4-(oxiran-2-ylmethoxymethyl)-1,3-dioxolan-2-one
CID 13170397
4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one
CID 122450409
dimethyl carbonate;4-ethyl-1,3-dioxolan-2-one
CID 174821421
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
methyl 2-[(2-oxo-1,3-dioxolan-4-yl)methyl]prop-2-enoate
CID 54352126

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate?
The IUPAC name of [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate (CID 144635762) is [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate.
What is the SMILES notation for [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate?
The canonical SMILES for [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate is COC(COC=O)C(C)(C)OCC(CCC1COC(=O)O1)COCC(O)C(C)(C)OCC1COC(=O)O1.
What is the InChIKey of [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate?
The InChIKey is NXYAFVXPUOBLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O13/c1-23(2,35-12-18-11-33-22(28)37-18)19(26)13-30-8-16(6-7-17-10-32-21(27)36-17)9-34-24(3,4)20(29-5)14-31-15-25/h15-20,26H,6-14H2,1-5H3.
What are the key properties of [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate?
[3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate has a molecular weight of 536.57 g/mol, XLogP of 1.61, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate is sourced from PubChem (CID 144635762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).