ethyl 4-hydroxy-3-propylhexanoate

C11H22O3 — CID 87356845

IUPACethyl 4-hydroxy-3-propylhexanoate
SMILESCCCC(CC(=O)OCC)C(O)CC
InChIInChI=1S/C11H22O3/c1-4-7-9(10(12)5-2)8-11(13)14-6-3/h9-10,12H,4-8H2,1-3H3
InChIKeyXVYYNYCFBRJRNZ-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds7

About ethyl 4-hydroxy-3-propylhexanoate

ethyl 4-hydroxy-3-propylhexanoate (PubChem CID 87356845) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-propylhexanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-propylhexanoate
PubChem CID87356845
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameethyl 4-hydroxy-3-propylhexanoate
SMILESCCCC(CC(=O)OCC)C(O)CC
InChIInChI=1S/C11H22O3/c1-4-7-9(10(12)5-2)8-11(13)14-6-3/h9-10,12H,4-8H2,1-3H3
InChIKeyXVYYNYCFBRJRNZ-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-propylhexanoate?
The IUPAC name of ethyl 4-hydroxy-3-propylhexanoate (CID 87356845) is ethyl 4-hydroxy-3-propylhexanoate.
What is the SMILES notation for ethyl 4-hydroxy-3-propylhexanoate?
The canonical SMILES for ethyl 4-hydroxy-3-propylhexanoate is CCCC(CC(=O)OCC)C(O)CC.
What is the InChIKey of ethyl 4-hydroxy-3-propylhexanoate?
The InChIKey is XVYYNYCFBRJRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-7-9(10(12)5-2)8-11(13)14-6-3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-3-propylhexanoate?
ethyl 4-hydroxy-3-propylhexanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-propylhexanoate is sourced from PubChem (CID 87356845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).