acetic acid;ethyl 3-hydroxypropanoate

C23H46O21 — CID 18372917

IUPACacetic acid;ethyl 3-hydroxypropanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)CCO
InChIInChI=1S/C5H10O3.9C2H4O2/c1-2-8-5(7)3-4-6;9*1-2(3)4/h6H,2-4H2,1H3;9*1H3,(H,3,4)
InChIKeyLNZXMHNACBKUFX-UHFFFAOYSA-N
MW658.60 g/mol
LogP0.75
Rot. Bonds3

About acetic acid;ethyl 3-hydroxypropanoate

acetic acid;ethyl 3-hydroxypropanoate (PubChem CID 18372917) has the molecular formula C23H46O21 and a molecular weight of 658.60 g/mol. Its IUPAC name is acetic acid;ethyl 3-hydroxypropanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 3-hydroxypropanoate
PubChem CID18372917
Molecular FormulaC23H46O21
Molecular Weight658.60 g/mol
Exact Mass658.25
IUPAC Nameacetic acid;ethyl 3-hydroxypropanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)CCO
InChIInChI=1S/C5H10O3.9C2H4O2/c1-2-8-5(7)3-4-6;9*1-2(3)4/h6H,2-4H2,1H3;9*1H3,(H,3,4)
InChIKeyLNZXMHNACBKUFX-UHFFFAOYSA-N
XLogP0.75
TPSA382.23 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.60
LogP ≤ 50.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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Related Compounds

ethyl 3-hydroxypropanoate
CID 160663371
acetic acid;ethyl 4-hydroxybutanoate
CID 173148850
dichloromethane;ethyl 3-hydroxypropanoate
CID 22030839
acetic acid;ethyl 4-oxopentanoate
CID 173361245
cyclohexane;ethyl 3-hydroxypropanoate
CID 66723780
(ethyl 3-hydroxypropanoate);hexane
CID 173284299
dichloromethane;ethyl acetate;ethyl 3-hydroxypropanoate
CID 87397368
acetonitrile;ethyl 3-hydroxypropanoate
CID 22990060
ethyl 3-hydroxypropanoate;heptane
CID 18415145
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324
ethyl acetate;ethyl 3-hydroxypropanoate;hexane
CID 173066661
ethyl 3-hydroxypropanoate;propane-1,2,3-triol
CID 161267681

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 3-hydroxypropanoate?
The IUPAC name of acetic acid;ethyl 3-hydroxypropanoate (CID 18372917) is acetic acid;ethyl 3-hydroxypropanoate.
What is the SMILES notation for acetic acid;ethyl 3-hydroxypropanoate?
The canonical SMILES for acetic acid;ethyl 3-hydroxypropanoate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)CCO.
What is the InChIKey of acetic acid;ethyl 3-hydroxypropanoate?
The InChIKey is LNZXMHNACBKUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.9C2H4O2/c1-2-8-5(7)3-4-6;9*1-2(3)4/h6H,2-4H2,1H3;9*1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 3-hydroxypropanoate?
acetic acid;ethyl 3-hydroxypropanoate has a molecular weight of 658.60 g/mol, XLogP of 0.75, 3 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 3-hydroxypropanoate is sourced from PubChem (CID 18372917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).