ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate

C13H24O3 — CID 87775256

IUPACethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCC)C(O)C(CC)CCCC
InChIInChI=1S/C13H24O3/c1-5-8-9-11(6-2)12(14)10(4)13(15)16-7-3/h11-12,14H,4-9H2,1-3H3
InChIKeyMOEUHHUZPCBXAJ-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.68
Rot. Bonds8

About ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate

ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate (PubChem CID 87775256) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Nameethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
PubChem CID87775256
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCC)C(O)C(CC)CCCC
InChIInChI=1S/C13H24O3/c1-5-8-9-11(6-2)12(14)10(4)13(15)16-7-3/h11-12,14H,4-9H2,1-3H3
InChIKeyMOEUHHUZPCBXAJ-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The IUPAC name of ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate (CID 87775256) is ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate.
What is the SMILES notation for ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The canonical SMILES for ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate is C=C(C(=O)OCC)C(O)C(CC)CCCC.
What is the InChIKey of ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The InChIKey is MOEUHHUZPCBXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-8-9-11(6-2)12(14)10(4)13(15)16-7-3/h11-12,14H,4-9H2,1-3H3.
What are the key properties of ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate has a molecular weight of 228.33 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate is sourced from PubChem (CID 87775256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).