ethyl (1,2-13C2)butanoate

C6H12O2 — CID 157463359

IUPACethyl (1,2-13C2)butanoate
SMILESCC[13CH2][13C](=O)OCC
InChIInChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3/i5+1,6+1
InChIKeyOBNCKNCVKJNDBV-MPOCSFTDSA-N
MW118.14 g/mol
LogP1.35
Rot. Bonds3

About ethyl (1,2-13C2)butanoate

ethyl (1,2-13C2)butanoate (PubChem CID 157463359) has the molecular formula C6H12O2 and a molecular weight of 118.14 g/mol. Its IUPAC name is ethyl (1,2-13C2)butanoate.

Molecular Properties

Compound Nameethyl (1,2-13C2)butanoate
PubChem CID157463359
Molecular FormulaC6H12O2
Molecular Weight118.14 g/mol
Exact Mass118.09
IUPAC Nameethyl (1,2-13C2)butanoate
SMILESCC[13CH2][13C](=O)OCC
InChIInChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3/i5+1,6+1
InChIKeyOBNCKNCVKJNDBV-MPOCSFTDSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl butanoate
CID 7762
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl butanoate;ethyl propanoate
CID 159309203
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
ethyl butanoate;formic acid
CID 160963123
ethyl butanoate;N-ethylethanamine;hydrochloride
CID 175038746
butan-1-ol;ethyl butanoate;methane
CID 159268978
CID 88807470
CID 88807470
diethyl hexanedioate
CID 160747628
ethyl butanoate;ethyl decanoate;ethyl dodecanoate;ethyl heptanoate;ethyl hexadecanoate;ethyl hexanoate;ethyl nonanoate;ethyl octanoate;ethyl pentadecanoate;ethyl propanoate;ethyl tetradecanoate;ethyl tridecanoate;ethyl undecanoate
CID 162105702
2-butanoyloxyethyl butanoate;methane
CID 161018761
ethyl 3-hydroxypropanoate
CID 160663371

Frequently Asked Questions

What is the IUPAC name of ethyl (1,2-13C2)butanoate?
The IUPAC name of ethyl (1,2-13C2)butanoate (CID 157463359) is ethyl (1,2-13C2)butanoate.
What is the SMILES notation for ethyl (1,2-13C2)butanoate?
The canonical SMILES for ethyl (1,2-13C2)butanoate is CC[13CH2][13C](=O)OCC.
What is the InChIKey of ethyl (1,2-13C2)butanoate?
The InChIKey is OBNCKNCVKJNDBV-MPOCSFTDSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3/i5+1,6+1.
What are the key properties of ethyl (1,2-13C2)butanoate?
ethyl (1,2-13C2)butanoate has a molecular weight of 118.14 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1,2-13C2)butanoate is sourced from PubChem (CID 157463359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).