butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one

C28H70O10 — CID 161218455

IUPACbutan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one
SMILESC.C.C.C.C.C.CC.CC(C)=O.CCC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COCC(C)=O
InChIInChI=1S/C4H8O2.C4H8O.3C3H6O2.C3H6O.C2H6.6CH4/c1-4(5)3-6-2;1-3-4(2)5;3*1-3(4)5-2;1-3(2)4;1-2;;;;;;/h3H2,1-2H3;3H2,1-2H3;3*1-2H3;1-2H3;1-2H3;6*1H4
InChIKeyUXEMEXTWBJOEAN-UHFFFAOYSA-N
MW566.86 g/mol
LogP7.18
Rot. Bonds3

About butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one

butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one (PubChem CID 161218455) has the molecular formula C28H70O10 and a molecular weight of 566.86 g/mol. Its IUPAC name is butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one.

Molecular Properties

Compound Namebutan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one
PubChem CID161218455
Molecular FormulaC28H70O10
Molecular Weight566.86 g/mol
Exact Mass566.50
IUPAC Namebutan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one
SMILESC.C.C.C.C.C.CC.CC(C)=O.CCC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COCC(C)=O
InChIInChI=1S/C4H8O2.C4H8O.3C3H6O2.C3H6O.C2H6.6CH4/c1-4(5)3-6-2;1-3-4(2)5;3*1-3(4)5-2;1-3(2)4;1-2;;;;;;/h3H2,1-2H3;3H2,1-2H3;3*1-2H3;1-2H3;1-2H3;6*1H4
InChIKeyUXEMEXTWBJOEAN-UHFFFAOYSA-N
XLogP7.18
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.86
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one?
The IUPAC name of butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one (CID 161218455) is butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one.
What is the SMILES notation for butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one?
The canonical SMILES for butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one is C.C.C.C.C.C.CC.CC(C)=O.CCC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COCC(C)=O.
What is the InChIKey of butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one?
The InChIKey is UXEMEXTWBJOEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C4H8O.3C3H6O2.C3H6O.C2H6.6CH4/c1-4(5)3-6-2;1-3-4(2)5;3*1-3(4)5-2;1-3(2)4;1-2;;;;;;/h3H2,1-2H3;3H2,1-2H3;3*1-2H3;1-2H3;1-2H3;6*1H4.
What are the key properties of butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one?
butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one has a molecular weight of 566.86 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one is sourced from PubChem (CID 161218455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).