acetonitrile;ethyl 3-hydroxypropanoate

C7H13NO3 — CID 22990060

IUPACacetonitrile;ethyl 3-hydroxypropanoate
SMILESCC#N.CCOC(=O)CCO
InChIInChI=1S/C5H10O3.C2H3N/c1-2-8-5(7)3-4-6;1-2-3/h6H,2-4H2,1H3;1H3
InChIKeyQDFWSOIMMMZKHJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.46
Rot. Bonds3

About acetonitrile;ethyl 3-hydroxypropanoate

acetonitrile;ethyl 3-hydroxypropanoate (PubChem CID 22990060) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is acetonitrile;ethyl 3-hydroxypropanoate.

Molecular Properties

Compound Nameacetonitrile;ethyl 3-hydroxypropanoate
PubChem CID22990060
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Nameacetonitrile;ethyl 3-hydroxypropanoate
SMILESCC#N.CCOC(=O)CCO
InChIInChI=1S/C5H10O3.C2H3N/c1-2-8-5(7)3-4-6;1-2-3/h6H,2-4H2,1H3;1H3
InChIKeyQDFWSOIMMMZKHJ-UHFFFAOYSA-N
XLogP0.46
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxypropanoate
CID 160663371
acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
dichloromethane;ethyl 3-hydroxypropanoate
CID 22030839
cyclohexane;ethyl 3-hydroxypropanoate
CID 66723780
(ethyl 3-hydroxypropanoate);hexane
CID 173284299
ethyl 3-hydroxypropanoate;heptane
CID 18415145
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324
ethyl 3-hydroxypropanoate;propane-1,2,3-triol
CID 161267681
dichloromethane;ethyl acetate;ethyl 3-hydroxypropanoate
CID 87397368
ethyl acetate;ethyl 3-hydroxypropanoate;hexane
CID 173066661
CID 136749907
CID 136749907
acetonitrile;ethyl acetate
CID 158437642

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethyl 3-hydroxypropanoate?
The IUPAC name of acetonitrile;ethyl 3-hydroxypropanoate (CID 22990060) is acetonitrile;ethyl 3-hydroxypropanoate.
What is the SMILES notation for acetonitrile;ethyl 3-hydroxypropanoate?
The canonical SMILES for acetonitrile;ethyl 3-hydroxypropanoate is CC#N.CCOC(=O)CCO.
What is the InChIKey of acetonitrile;ethyl 3-hydroxypropanoate?
The InChIKey is QDFWSOIMMMZKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C2H3N/c1-2-8-5(7)3-4-6;1-2-3/h6H,2-4H2,1H3;1H3.
What are the key properties of acetonitrile;ethyl 3-hydroxypropanoate?
acetonitrile;ethyl 3-hydroxypropanoate has a molecular weight of 159.19 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethyl 3-hydroxypropanoate is sourced from PubChem (CID 22990060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).