acetic acid;ethyl formate;hexan-2-one

C11H22O5 — CID 174494414

IUPACacetic acid;ethyl formate;hexan-2-one
SMILESCC(=O)O.CCCCC(C)=O.CCOC=O
InChIInChI=1S/C6H12O.C3H6O2.C2H4O2/c1-3-4-5-6(2)7;1-2-5-3-4;1-2(3)4/h3-5H2,1-2H3;3H,2H2,1H3;1H3,(H,3,4)
InChIKeyDDDULOYBADYXQU-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.04
Rot. Bonds5

About acetic acid;ethyl formate;hexan-2-one

acetic acid;ethyl formate;hexan-2-one (PubChem CID 174494414) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is acetic acid;ethyl formate;hexan-2-one.

Molecular Properties

Compound Nameacetic acid;ethyl formate;hexan-2-one
PubChem CID174494414
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Nameacetic acid;ethyl formate;hexan-2-one
SMILESCC(=O)O.CCCCC(C)=O.CCOC=O
InChIInChI=1S/C6H12O.C3H6O2.C2H4O2/c1-3-4-5-6(2)7;1-2-5-3-4;1-2(3)4/h3-5H2,1-2H3;3H,2H2,1H3;1H3,(H,3,4)
InChIKeyDDDULOYBADYXQU-UHFFFAOYSA-N
XLogP2.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl formate;methanol
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CID 118050364
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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl formate;hexan-2-one?
The IUPAC name of acetic acid;ethyl formate;hexan-2-one (CID 174494414) is acetic acid;ethyl formate;hexan-2-one.
What is the SMILES notation for acetic acid;ethyl formate;hexan-2-one?
The canonical SMILES for acetic acid;ethyl formate;hexan-2-one is CC(=O)O.CCCCC(C)=O.CCOC=O.
What is the InChIKey of acetic acid;ethyl formate;hexan-2-one?
The InChIKey is DDDULOYBADYXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C3H6O2.C2H4O2/c1-3-4-5-6(2)7;1-2-5-3-4;1-2(3)4/h3-5H2,1-2H3;3H,2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl formate;hexan-2-one?
acetic acid;ethyl formate;hexan-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl formate;hexan-2-one is sourced from PubChem (CID 174494414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).