bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)

C81H136O39 — CID 160568618

IUPACbis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)
SMILESCC1(C)COC(=O)O1.CC1(C)COC(=O)O1.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1COC(=O)O1.CC1OC(=O)OC1(C)C.CC1OC(=O)OC1(C)C.CC1OC(=O)OC1(C)C
InChIInChI=1S/7C7H12O3.3C6H10O3.2C5H8O3.C4H6O3/c7*1-6(2)7(3,4)10-5(8)9-6;3*1-4-6(2,3)9-5(7)8-4;2*1-5(2)3-7-4(6)8-5;1-3-2-6-4(5)7-3/h7*1-4H3;3*4H,1-3H3;2*3H2,1-2H3;3H,2H2,1H3
InChIKeyRAGKHCQNMRITRV-UHFFFAOYSA-N
MW1733.94 g/mol
LogP18.34
Rot. Bonds

About bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)

bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one) (PubChem CID 160568618) has the molecular formula C81H136O39 and a molecular weight of 1733.94 g/mol. Its IUPAC name is bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one).

Molecular Properties

Compound Namebis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)
PubChem CID160568618
Molecular FormulaC81H136O39
Molecular Weight1733.94 g/mol
Exact Mass1732.87
IUPAC Namebis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)
SMILESCC1(C)COC(=O)O1.CC1(C)COC(=O)O1.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1COC(=O)O1.CC1OC(=O)OC1(C)C.CC1OC(=O)OC1(C)C.CC1OC(=O)OC1(C)C
InChIInChI=1S/7C7H12O3.3C6H10O3.2C5H8O3.C4H6O3/c7*1-6(2)7(3,4)10-5(8)9-6;3*1-4-6(2,3)9-5(7)8-4;2*1-5(2)3-7-4(6)8-5;1-3-2-6-4(5)7-3/h7*1-4H3;3*4H,1-3H3;2*3H2,1-2H3;3H,2H2,1H3
InChIKeyRAGKHCQNMRITRV-UHFFFAOYSA-N
XLogP18.34
TPSA461.89 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001733.94
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one) with MolForge

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Related Compounds

4,4-dimethyl-1,3-dioxolan-2-one;bis(1,3-dioxan-2-one);bis(1,3-dioxepan-2-one);ethane;4-ethyl-1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;propane
CID 157422634
4-methyl-1,3-dioxolan-2-one;oxalic acid
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formamide;4-methyl-1,3-dioxolan-2-one
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4-methyl-1,3-dioxolan-2-one;oxolane
CID 21280178
4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride
CID 21289642
2,2-dimethylpropanoic acid;4-methyl-1,3-dioxolan-2-one
CID 158234660
1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one
CID 174868758
4-methyl-1,3-dioxolan-2-one;2-methylprop-2-enoic acid
CID 68522550
4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
CID 175599646
(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl) (2-oxo-1,3-dioxolan-4-yl) carbonate
CID 139792570
ethyl carbamate;4-methyl-1,3-dioxolan-2-one
CID 174599772
4-methyl-1,3-dioxolan-2-one;phthalic acid
CID 160550457

Frequently Asked Questions

What is the IUPAC name of bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)?
The IUPAC name of bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one) (CID 160568618) is bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one).
What is the SMILES notation for bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)?
The canonical SMILES for bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one) is CC1(C)COC(=O)O1.CC1(C)COC(=O)O1.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1(C)OC(=O)OC1(C)C.CC1COC(=O)O1.CC1OC(=O)OC1(C)C.CC1OC(=O)OC1(C)C.CC1OC(=O)OC1(C)C.
What is the InChIKey of bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)?
The InChIKey is RAGKHCQNMRITRV-UHFFFAOYSA-N. The full InChI is InChI=1S/7C7H12O3.3C6H10O3.2C5H8O3.C4H6O3/c7*1-6(2)7(3,4)10-5(8)9-6;3*1-4-6(2,3)9-5(7)8-4;2*1-5(2)3-7-4(6)8-5;1-3-2-6-4(5)7-3/h7*1-4H3;3*4H,1-3H3;2*3H2,1-2H3;3H,2H2,1H3.
What are the key properties of bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)?
bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one) has a molecular weight of 1733.94 g/mol, XLogP of 18.34, 0 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one) is sourced from PubChem (CID 160568618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).