ethyl 2-(2,3-dihydroxypropoxy)butanoate

C9H18O5 — CID 174629792

IUPACethyl 2-(2,3-dihydroxypropoxy)butanoate
SMILESCCOC(=O)C(CC)OCC(O)CO
InChIInChI=1S/C9H18O5/c1-3-8(9(12)13-4-2)14-6-7(11)5-10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyNRBZZMVMIVHNLD-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.30
Rot. Bonds7

About ethyl 2-(2,3-dihydroxypropoxy)butanoate

ethyl 2-(2,3-dihydroxypropoxy)butanoate (PubChem CID 174629792) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydroxypropoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydroxypropoxy)butanoate
PubChem CID174629792
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Nameethyl 2-(2,3-dihydroxypropoxy)butanoate
SMILESCCOC(=O)C(CC)OCC(O)CO
InChIInChI=1S/C9H18O5/c1-3-8(9(12)13-4-2)14-6-7(11)5-10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyNRBZZMVMIVHNLD-UHFFFAOYSA-N
XLogP-0.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methoxybutanoate
CID 59767959
2,3-dihydroxypropyl ethyl carbonate
CID 87609123
ethyl 3-hydroxy-2-methoxypropanoate
CID 152667160
ethyl acetate;propane-1,2,3-triol
CID 23448368
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
ethyl 2-(2,3-dihydroxypropoxy)acetate
CID 57225948
ethyl 2-iodooxybutanoate
CID 90378528
2,3-dihydroxypropyl butanoate
CID 175822551
ethyl 2-(3-methoxypropoxy)butanoate
CID 64661459
ethyl 2-(3,3-dimethylbutoxy)butanoate
CID 66232205
2,3-dihydroxypropyl 2-ethylpentanoate
CID 58455240
2,3-dihydroxypropyl 2-decoxyoctanoate
CID 87107151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydroxypropoxy)butanoate?
The IUPAC name of ethyl 2-(2,3-dihydroxypropoxy)butanoate (CID 174629792) is ethyl 2-(2,3-dihydroxypropoxy)butanoate.
What is the SMILES notation for ethyl 2-(2,3-dihydroxypropoxy)butanoate?
The canonical SMILES for ethyl 2-(2,3-dihydroxypropoxy)butanoate is CCOC(=O)C(CC)OCC(O)CO.
What is the InChIKey of ethyl 2-(2,3-dihydroxypropoxy)butanoate?
The InChIKey is NRBZZMVMIVHNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-3-8(9(12)13-4-2)14-6-7(11)5-10/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(2,3-dihydroxypropoxy)butanoate?
ethyl 2-(2,3-dihydroxypropoxy)butanoate has a molecular weight of 206.24 g/mol, XLogP of -0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydroxypropoxy)butanoate is sourced from PubChem (CID 174629792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).