bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate

C21H22O13 — CID 145418968

IUPACbis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate
SMILESCOCC(Cc1cc(C(=O)OCC2COC(=O)O2)cc(C(=O)OCC2COC(=O)O2)c1)OC=O
InChIInChI=1S/C21H22O13/c1-27-6-15(32-11-22)4-12-2-13(18(23)28-7-16-9-30-20(25)33-16)5-14(3-12)19(24)29-8-17-10-31-21(26)34-17/h2-3,5,11,15-17H,4,6-10H2,1H3
InChIKeyBMRBGVVKMOVUKF-UHFFFAOYSA-N
MW482.39 g/mol
LogP0.80
Rot. Bonds12

About bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate

bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate (PubChem CID 145418968) has the molecular formula C21H22O13 and a molecular weight of 482.39 g/mol. Its IUPAC name is bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate
PubChem CID145418968
Molecular FormulaC21H22O13
Molecular Weight482.39 g/mol
Exact Mass482.11
IUPAC Namebis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate
SMILESCOCC(Cc1cc(C(=O)OCC2COC(=O)O2)cc(C(=O)OCC2COC(=O)O2)c1)OC=O
InChIInChI=1S/C21H22O13/c1-27-6-15(32-11-22)4-12-2-13(18(23)28-7-16-9-30-20(25)33-16)5-14(3-12)19(24)29-8-17-10-31-21(26)34-17/h2-3,5,11,15-17H,4,6-10H2,1H3
InChIKeyBMRBGVVKMOVUKF-UHFFFAOYSA-N
XLogP0.80
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate with MolForge

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Related Compounds

(2-oxo-1,3-dioxolan-4-yl)methyl 4-chlorobenzoate
CID 132504313
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
[2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate
CID 163276160
(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
CID 157036865
ethane;(2-oxo-1,3-dioxolan-4-yl)methyl N-methylcarbamate
CID 145367345
(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyl propanoate
CID 150514849
CID 174004936
CID 174004936
(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
CID 89011642
2,3-bis[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 2-[5-[(5-ethyl-2-oxo-1,3-dioxolan-4-yl)methyl]-2-oxo-1,3-dioxolan-4-yl]acetate
CID 169079282
dimethyl carbonate;4-ethyl-1,3-dioxolan-2-one
CID 174821421

Frequently Asked Questions

What is the IUPAC name of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate?
The IUPAC name of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate (CID 145418968) is bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate is COCC(Cc1cc(C(=O)OCC2COC(=O)O2)cc(C(=O)OCC2COC(=O)O2)c1)OC=O.
What is the InChIKey of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate?
The InChIKey is BMRBGVVKMOVUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O13/c1-27-6-15(32-11-22)4-12-2-13(18(23)28-7-16-9-30-20(25)33-16)5-14(3-12)19(24)29-8-17-10-31-21(26)34-17/h2-3,5,11,15-17H,4,6-10H2,1H3.
What are the key properties of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate?
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate has a molecular weight of 482.39 g/mol, XLogP of 0.80, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 145418968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).