ethyl 4-hydroxy-2-methylideneheptanoate

C10H18O3 — CID 10921239

IUPACethyl 4-hydroxy-2-methylideneheptanoate
SMILESC=C(CC(O)CCC)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-6-9(11)7-8(3)10(12)13-5-2/h9,11H,3-7H2,1-2H3
InChIKeyQOQNINPJVLAUJF-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

About ethyl 4-hydroxy-2-methylideneheptanoate

ethyl 4-hydroxy-2-methylideneheptanoate (PubChem CID 10921239) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-methylideneheptanoate
PubChem CID10921239
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 4-hydroxy-2-methylideneheptanoate
SMILESC=C(CC(O)CCC)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-6-9(11)7-8(3)10(12)13-5-2/h9,11H,3-7H2,1-2H3
InChIKeyQOQNINPJVLAUJF-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
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-hydroxy-2-methylideneheptanoate?
The IUPAC name of ethyl 4-hydroxy-2-methylideneheptanoate (CID 10921239) is ethyl 4-hydroxy-2-methylideneheptanoate.
What is the SMILES notation for ethyl 4-hydroxy-2-methylideneheptanoate?
The canonical SMILES for ethyl 4-hydroxy-2-methylideneheptanoate is C=C(CC(O)CCC)C(=O)OCC.
What is the InChIKey of ethyl 4-hydroxy-2-methylideneheptanoate?
The InChIKey is QOQNINPJVLAUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-6-9(11)7-8(3)10(12)13-5-2/h9,11H,3-7H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-2-methylideneheptanoate?
ethyl 4-hydroxy-2-methylideneheptanoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-methylideneheptanoate is sourced from PubChem (CID 10921239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).