butyl 2-(4-oxooxan-3-yl)acetate

C11H18O4 — CID 91416453

IUPACbutyl 2-(4-oxooxan-3-yl)acetate
SMILESCCCCOC(=O)CC1COCCC1=O
InChIInChI=1S/C11H18O4/c1-2-3-5-15-11(13)7-9-8-14-6-4-10(9)12/h9H,2-8H2,1H3
InChIKeyXTZATOSHIQEMFD-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.33
Rot. Bonds5

About butyl 2-(4-oxooxan-3-yl)acetate

butyl 2-(4-oxooxan-3-yl)acetate (PubChem CID 91416453) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is butyl 2-(4-oxooxan-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-oxooxan-3-yl)acetate
PubChem CID91416453
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namebutyl 2-(4-oxooxan-3-yl)acetate
SMILESCCCCOC(=O)CC1COCCC1=O
InChIInChI=1S/C11H18O4/c1-2-3-5-15-11(13)7-9-8-14-6-4-10(9)12/h9H,2-8H2,1H3
InChIKeyXTZATOSHIQEMFD-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.33
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

Butanedioic acid, 2-acetyl-, 1,4-diethyl ester
CID 66197
1,4-Diethyl 2,3-diacetylbutanedioate
CID 95399
1,4-Diethyl 2-(2-oxopropyl)butanedioate
CID 5463816
Ethyl 2-acetyl-4-oxovalerate
CID 3084847
Ethyl 4-methyl-3-oxohexanoate
CID 13250489
Butanedioic acid, 2-(1-oxobutyl)-, 1,4-diethyl ester
CID 170467
Ethyl 2-acetyl-3-oxohexanoate
CID 44670
Ethyl 3-(oxan-4-yl)-3-oxopropanoate
CID 23144053
(R,S)-2-(2-Oxo-propyl)-succinic acid diethyl ester
CID 16758572
Methyl 3-(oxan-4-yl)-3-oxopropanoate
CID 11694022
Ethyl 2-acetyl-3-methyl-4-oxopentanoate
CID 14689360
Ethyl 3-ethyl-4-oxohexanoate
CID 545126

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-oxooxan-3-yl)acetate?
The IUPAC name of butyl 2-(4-oxooxan-3-yl)acetate (CID 91416453) is butyl 2-(4-oxooxan-3-yl)acetate.
What is the SMILES notation for butyl 2-(4-oxooxan-3-yl)acetate?
The canonical SMILES for butyl 2-(4-oxooxan-3-yl)acetate is CCCCOC(=O)CC1COCCC1=O.
What is the InChIKey of butyl 2-(4-oxooxan-3-yl)acetate?
The InChIKey is XTZATOSHIQEMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-3-5-15-11(13)7-9-8-14-6-4-10(9)12/h9H,2-8H2,1H3.
What are the key properties of butyl 2-(4-oxooxan-3-yl)acetate?
butyl 2-(4-oxooxan-3-yl)acetate has a molecular weight of 214.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-oxooxan-3-yl)acetate is sourced from PubChem (CID 91416453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).