(1-butoxy-1-oxopropan-2-yl) butanoate

C11H20O4 — CID 24114

IUPAC(1-butoxy-1-oxopropan-2-yl) butanoate
SMILESCCCCOC(=O)C(C)OC(=O)CCC
InChIInChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3
InChIKeyNORZZKKLCYMBBF-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.06
Rot. Bonds7

About (1-butoxy-1-oxopropan-2-yl) butanoate

(1-butoxy-1-oxopropan-2-yl) butanoate (PubChem CID 24114) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1-butoxy-1-oxopropan-2-yl) butanoate.

Molecular Properties

Compound Name(1-butoxy-1-oxopropan-2-yl) butanoate
PubChem CID24114
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(1-butoxy-1-oxopropan-2-yl) butanoate
SMILESCCCCOC(=O)C(C)OC(=O)CCC
InChIInChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3
InChIKeyNORZZKKLCYMBBF-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.06
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

Tributyrin
CID 6050
Dibutyl Oxalate
CID 16306
Butan-3-one-2-yl butanoate
CID 529253
Propylene glycol dibutyrate
CID 170948
2-Ethoxy-1-methyl-2-oxoethyl butyrate
CID 9815474
Propylene glycol dipropionate
CID 112002
Butanoic acid, 1,2-ethanediyl ester
CID 135966
Diisopropyl oxalate
CID 69209
Butyl butoxyacetate
CID 292514
Ethyl 2-acetyloxypropanoate
CID 221166
Dibutyl 2,2'-oxybisacetate
CID 23120
Ethyl 2-ethoxypropanoate
CID 247453

Frequently Asked Questions

What is the IUPAC name of (1-butoxy-1-oxopropan-2-yl) butanoate?
The IUPAC name of (1-butoxy-1-oxopropan-2-yl) butanoate (CID 24114) is (1-butoxy-1-oxopropan-2-yl) butanoate.
What is the SMILES notation for (1-butoxy-1-oxopropan-2-yl) butanoate?
The canonical SMILES for (1-butoxy-1-oxopropan-2-yl) butanoate is CCCCOC(=O)C(C)OC(=O)CCC.
What is the InChIKey of (1-butoxy-1-oxopropan-2-yl) butanoate?
The InChIKey is NORZZKKLCYMBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of (1-butoxy-1-oxopropan-2-yl) butanoate?
(1-butoxy-1-oxopropan-2-yl) butanoate has a molecular weight of 216.28 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-1-oxopropan-2-yl) butanoate is sourced from PubChem (CID 24114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).