bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate

C74H148O28 — CID 158411526

IUPACbis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate
SMILESCCC(=O)CC.CCC(=O)COC.CCC(=O)COC.CCCC(=O)OC.CCCC(=O)OC.CCCC(C)=O.CCCOC(C)=O.CCCOC(C)=O.CCOC(=O)CC.CCOC(=O)CC.CCOC(C)=O.CCOCC(C)=O.CCOCC(C)=O.COCCC(C)=O.COCCC(C)=O
InChIInChI=1S/12C5H10O2.2C5H10O.C4H8O2/c2*1-5(6)3-4-7-2;2*1-3-5(6)4-7-2;2*1-3-7-4-5(2)6;2*1-3-4-5(6)7-2;2*1-3-4-7-5(2)6;2*1-3-5(6)7-4-2;1-3-4-5(2)6;1-3-5(6)4-2;1-3-6-4(2)5/h12*3-4H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3
InChIKeyGZJJBVFRVBRESX-UHFFFAOYSA-N
MW1485.97 g/mol
LogP12.75
Rot. Bonds35

About bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate

bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate (PubChem CID 158411526) has the molecular formula C74H148O28 and a molecular weight of 1485.97 g/mol. Its IUPAC name is bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate.

Molecular Properties

Compound Namebis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate
PubChem CID158411526
Molecular FormulaC74H148O28
Molecular Weight1485.97 g/mol
Exact Mass1485.02
IUPAC Namebis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate
SMILESCCC(=O)CC.CCC(=O)COC.CCC(=O)COC.CCCC(=O)OC.CCCC(=O)OC.CCCC(C)=O.CCCOC(C)=O.CCCOC(C)=O.CCOC(=O)CC.CCOC(=O)CC.CCOC(C)=O.CCOCC(C)=O.CCOCC(C)=O.COCCC(C)=O.COCCC(C)=O
InChIInChI=1S/12C5H10O2.2C5H10O.C4H8O2/c2*1-5(6)3-4-7-2;2*1-3-5(6)4-7-2;2*1-3-7-4-5(2)6;2*1-3-4-5(6)7-2;2*1-3-4-7-5(2)6;2*1-3-5(6)7-4-2;1-3-4-5(2)6;1-3-5(6)4-2;1-3-6-4(2)5/h12*3-4H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3
InChIKeyGZJJBVFRVBRESX-UHFFFAOYSA-N
XLogP12.75
TPSA376.04 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.97
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate with MolForge

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Related Compounds

1-ethoxypropan-2-one;methyl propanoate
CID 158504783
methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate
CID 160585097
ethyl butanoate;ethyl propanoate
CID 159309203
1,2-dimethoxyethane;ethyl acetate
CID 87198031
acetyloxymethyl acetate;acetyloxymethyl propanoate;diethyl propanedioate;ethoxymethoxymethyl acetate;ethoxymethyl acetate;ethyl 2-acetyloxyacetate;ethylsulfanylmethyl acetate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;2-oxobutyl acetate;2-oxopropyl acetate
CID 162183543
ethyl 2-ethoxyacetate;methyl 3-hydroxypropanoate
CID 174878404
ethyl 3-ethoxypropanoate;2-methoxyethyl acetate;prop-1-ene
CID 87946884
methoxyethane;2-methoxyethyl acetate;1-methoxypropane;methyl 2-acetyloxyacetate;methyl N-[(methoxycarbonylamino)methyl]carbamate
CID 167614936
ethane-1,2-diol;ethoxyethane;propyl acetate
CID 87069783
2-ethoxyethyl propanoate;2-methoxyethyl propanoate
CID 87828921
1-ethoxy-2-(2-ethoxyethoxy)ethane;2-methoxyethyl acetate
CID 159055885
butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate
CID 174569464

Frequently Asked Questions

What is the IUPAC name of bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate?
The IUPAC name of bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate (CID 158411526) is bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate.
What is the SMILES notation for bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate?
The canonical SMILES for bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate is CCC(=O)CC.CCC(=O)COC.CCC(=O)COC.CCCC(=O)OC.CCCC(=O)OC.CCCC(C)=O.CCCOC(C)=O.CCCOC(C)=O.CCOC(=O)CC.CCOC(=O)CC.CCOC(C)=O.CCOCC(C)=O.CCOCC(C)=O.COCCC(C)=O.COCCC(C)=O.
What is the InChIKey of bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate?
The InChIKey is GZJJBVFRVBRESX-UHFFFAOYSA-N. The full InChI is InChI=1S/12C5H10O2.2C5H10O.C4H8O2/c2*1-5(6)3-4-7-2;2*1-3-5(6)4-7-2;2*1-3-7-4-5(2)6;2*1-3-4-5(6)7-2;2*1-3-4-7-5(2)6;2*1-3-5(6)7-4-2;1-3-4-5(2)6;1-3-5(6)4-2;1-3-6-4(2)5/h12*3-4H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3.
What are the key properties of bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate?
bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate has a molecular weight of 1485.97 g/mol, XLogP of 12.75, 35 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethoxypropan-2-one);ethyl acetate;ethyl propanoate;bis(1-methoxybutan-2-one);bis(4-methoxybutan-2-one);methyl butanoate;pentan-2-one;pentan-3-one;propyl acetate is sourced from PubChem (CID 158411526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).