acetaldehyde;ethyl acetate;3-methylbutyl acetate

C13H26O5 — CID 160802791

IUPACacetaldehyde;ethyl acetate;3-methylbutyl acetate
SMILESCC(=O)OCCC(C)C.CC=O.CCOC(C)=O
InChIInChI=1S/C7H14O2.C4H8O2.C2H4O/c1-6(2)4-5-9-7(3)8;1-3-6-4(2)5;1-2-3/h6H,4-5H2,1-3H3;3H2,1-2H3;2H,1H3
InChIKeySDHMYQGMBSDVGX-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.37
Rot. Bonds4

About acetaldehyde;ethyl acetate;3-methylbutyl acetate

acetaldehyde;ethyl acetate;3-methylbutyl acetate (PubChem CID 160802791) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is acetaldehyde;ethyl acetate;3-methylbutyl acetate.

Molecular Properties

Compound Nameacetaldehyde;ethyl acetate;3-methylbutyl acetate
PubChem CID160802791
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Nameacetaldehyde;ethyl acetate;3-methylbutyl acetate
SMILESCC(=O)OCCC(C)C.CC=O.CCOC(C)=O
InChIInChI=1S/C7H14O2.C4H8O2.C2H4O/c1-6(2)4-5-9-7(3)8;1-3-6-4(2)5;1-2-3/h6H,4-5H2,1-3H3;3H2,1-2H3;2H,1H3
InChIKeySDHMYQGMBSDVGX-UHFFFAOYSA-N
XLogP2.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256
3-methylbutyl acetate;oxophosphanium
CID 159706016
ethyl acetate;tris(2-methylpentane)
CID 173095703
acetaldehyde;acetic acid;ethyl acetate
CID 158728597
heptane;3-methylbutyl acetate
CID 89407384
ethyl acetate;bis(propan-2-ol)
CID 87186921
butan-1-ol;3-methylbutyl acetate
CID 159919407
ethyl acetate;formic acid;propan-2-one;hydrochloride
CID 175279628
ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
CID 159077552
ethyl acetate;propan-2-ol;hydrate
CID 22041847
ethyl acetate;fluoroform;formic acid;methanol
CID 174054036
chloroform;ethanol;ethyl acetate;formic acid
CID 174532770

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethyl acetate;3-methylbutyl acetate?
The IUPAC name of acetaldehyde;ethyl acetate;3-methylbutyl acetate (CID 160802791) is acetaldehyde;ethyl acetate;3-methylbutyl acetate.
What is the SMILES notation for acetaldehyde;ethyl acetate;3-methylbutyl acetate?
The canonical SMILES for acetaldehyde;ethyl acetate;3-methylbutyl acetate is CC(=O)OCCC(C)C.CC=O.CCOC(C)=O.
What is the InChIKey of acetaldehyde;ethyl acetate;3-methylbutyl acetate?
The InChIKey is SDHMYQGMBSDVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C4H8O2.C2H4O/c1-6(2)4-5-9-7(3)8;1-3-6-4(2)5;1-2-3/h6H,4-5H2,1-3H3;3H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;ethyl acetate;3-methylbutyl acetate?
acetaldehyde;ethyl acetate;3-methylbutyl acetate has a molecular weight of 262.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethyl acetate;3-methylbutyl acetate is sourced from PubChem (CID 160802791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).