butyl acetate;oxolane;propan-2-one

C13H26O4 — CID 158259250

IUPACbutyl acetate;oxolane;propan-2-one
SMILESC1CCOC1.CC(C)=O.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C4H8O.C3H6O/c1-3-4-5-8-6(2)7;1-2-4-5-3-1;1-3(2)4/h3-5H2,1-2H3;1-4H2;1-2H3
InChIKeyGHRFIBCALIRNFP-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.74
Rot. Bonds3

About butyl acetate;oxolane;propan-2-one

butyl acetate;oxolane;propan-2-one (PubChem CID 158259250) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is butyl acetate;oxolane;propan-2-one.

Molecular Properties

Compound Namebutyl acetate;oxolane;propan-2-one
PubChem CID158259250
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Namebutyl acetate;oxolane;propan-2-one
SMILESC1CCOC1.CC(C)=O.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C4H8O.C3H6O/c1-3-4-5-8-6(2)7;1-2-4-5-3-1;1-3(2)4/h3-5H2,1-2H3;1-4H2;1-2H3
InChIKeyGHRFIBCALIRNFP-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butyl acetate;oxolane;propan-2-one?
The IUPAC name of butyl acetate;oxolane;propan-2-one (CID 158259250) is butyl acetate;oxolane;propan-2-one.
What is the SMILES notation for butyl acetate;oxolane;propan-2-one?
The canonical SMILES for butyl acetate;oxolane;propan-2-one is C1CCOC1.CC(C)=O.CCCCOC(C)=O.
What is the InChIKey of butyl acetate;oxolane;propan-2-one?
The InChIKey is GHRFIBCALIRNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H8O.C3H6O/c1-3-4-5-8-6(2)7;1-2-4-5-3-1;1-3(2)4/h3-5H2,1-2H3;1-4H2;1-2H3.
What are the key properties of butyl acetate;oxolane;propan-2-one?
butyl acetate;oxolane;propan-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;oxolane;propan-2-one is sourced from PubChem (CID 158259250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).