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

C42H78O21 — CID 157422634

IUPAC4,4-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
SMILESCC.CC.CC1(C)COC(=O)O1.CC1COC(=O)O1.CCC.CCC.CCC1COC(=O)O1.O=C1OCCCCO1.O=C1OCCCCO1.O=C1OCCCO1.O=C1OCCCO1
InChIInChI=1S/4C5H8O3.3C4H6O3.2C3H8.2C2H6/c1-5(2)3-7-4(6)8-5;1-2-4-3-7-5(6)8-4;2*6-5-7-3-1-2-4-8-5;1-3-2-6-4(5)7-3;2*5-4-6-2-1-3-7-4;2*1-3-2;2*1-2/h3H2,1-2H3;4H,2-3H2,1H3;2*1-4H2;3H,2H2,1H3;2*1-3H2;2*3H2,1-2H3;2*1-2H3
InChIKeyBPOYIHWHNFXJCJ-UHFFFAOYSA-N
MW919.06 g/mol
LogP10.24
Rot. Bonds1

About 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

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 (PubChem CID 157422634) has the molecular formula C42H78O21 and a molecular weight of 919.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4-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
PubChem CID157422634
Molecular FormulaC42H78O21
Molecular Weight919.06 g/mol
Exact Mass918.50
IUPAC Name4,4-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
SMILESCC.CC.CC1(C)COC(=O)O1.CC1COC(=O)O1.CCC.CCC.CCC1COC(=O)O1.O=C1OCCCCO1.O=C1OCCCCO1.O=C1OCCCO1.O=C1OCCCO1
InChIInChI=1S/4C5H8O3.3C4H6O3.2C3H8.2C2H6/c1-5(2)3-7-4(6)8-5;1-2-4-3-7-5(6)8-4;2*6-5-7-3-1-2-4-8-5;1-3-2-6-4(5)7-3;2*5-4-6-2-1-3-7-4;2*1-3-2;2*1-2/h3H2,1-2H3;4H,2-3H2,1H3;2*1-4H2;3H,2H2,1H3;2*1-3H2;2*3H2,1-2H3;2*1-2H3
InChIKeyBPOYIHWHNFXJCJ-UHFFFAOYSA-N
XLogP10.24
TPSA248.71 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds1
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.06
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-methyl-1,3-dioxolan-2-one;oxolane
CID 21280178
N,N-dimethylformamide;4-ethyl-1,3-dioxolan-2-one
CID 174867976
4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride
CID 21289642
dimethyl carbonate;4-ethyl-1,3-dioxolan-2-one
CID 174821421
1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate
CID 175300180
dimethyl carbonate;1,3-dioxolan-2-one;ethyl methyl carbonate;4-methyl-1,3-dioxolan-2-one
CID 174559201
formamide;4-methyl-1,3-dioxolan-2-one
CID 157162326
4-methyl-1,3-dioxolan-2-one;oxalic acid
CID 159173945
1,3-dioxolan-2-one;ethane;propane
CID 91581016
dimethyl carbonate;1,3-dioxolan-2-one;ethyl methyl carbonate;4-methyl-1,3-dioxolan-2-one;oxolan-2-one
CID 174573049
4-(bromomethyl)-1,3-dioxolan-2-one
CID 13226941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC1(C)COC(=O)O1.CC1COC(=O)O1.CCC.CCC.CCC1COC(=O)O1.O=C1OCCCCO1.O=C1OCCCCO1.O=C1OCCCO1.O=C1OCCCO1.
What is the InChIKey of 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?
The InChIKey is BPOYIHWHNFXJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H8O3.3C4H6O3.2C3H8.2C2H6/c1-5(2)3-7-4(6)8-5;1-2-4-3-7-5(6)8-4;2*6-5-7-3-1-2-4-8-5;1-3-2-6-4(5)7-3;2*5-4-6-2-1-3-7-4;2*1-3-2;2*1-2/h3H2,1-2H3;4H,2-3H2,1H3;2*1-4H2;3H,2H2,1H3;2*1-3H2;2*3H2,1-2H3;2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 919.06 g/mol, XLogP of 10.24, 1 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157422634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).