3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid

C13H22O5 — CID 87285121

IUPAC3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
SMILESCCC(CC=C(C)C)C(O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C13H22O5/c1-5-10(7-6-9(2)3)13(17,12(15)16)8-11(14)18-4/h6,10,17H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyYDFVKEXDTMLAEW-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.75
Rot. Bonds7

About 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid

3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid (PubChem CID 87285121) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
PubChem CID87285121
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
SMILESCCC(CC=C(C)C)C(O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C13H22O5/c1-5-10(7-6-9(2)3)13(17,12(15)16)8-11(14)18-4/h6,10,17H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyYDFVKEXDTMLAEW-UHFFFAOYSA-N
XLogP1.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid?
The IUPAC name of 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid (CID 87285121) is 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid.
What is the SMILES notation for 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid?
The canonical SMILES for 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid is CCC(CC=C(C)C)C(O)(CC(=O)OC)C(=O)O.
What is the InChIKey of 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid?
The InChIKey is YDFVKEXDTMLAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-10(7-6-9(2)3)13(17,12(15)16)8-11(14)18-4/h6,10,17H,5,7-8H2,1-4H3,(H,15,16).
What are the key properties of 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid?
3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid is sourced from PubChem (CID 87285121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).