methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate

C13H24O3 — CID 53438801

IUPACmethyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate
SMILESCCC(C=CC(C)(O)CC(=O)OC)C(C)C
InChIInChI=1S/C13H24O3/c1-6-11(10(2)3)7-8-13(4,15)9-12(14)16-5/h7-8,10-11,15H,6,9H2,1-5H3
InChIKeyGQXQSUXGBUEGCC-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.54
Rot. Bonds6

About methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate

methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate (PubChem CID 53438801) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate.

Molecular Properties

Compound Namemethyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate
PubChem CID53438801
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate
SMILESCCC(C=CC(C)(O)CC(=O)OC)C(C)C
InChIInChI=1S/C13H24O3/c1-6-11(10(2)3)7-8-13(4,15)9-12(14)16-5/h7-8,10-11,15H,6,9H2,1-5H3
InChIKeyGQXQSUXGBUEGCC-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate?
The IUPAC name of methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate (CID 53438801) is methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate.
What is the SMILES notation for methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate?
The canonical SMILES for methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate is CCC(C=CC(C)(O)CC(=O)OC)C(C)C.
What is the InChIKey of methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate?
The InChIKey is GQXQSUXGBUEGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-11(10(2)3)7-8-13(4,15)9-12(14)16-5/h7-8,10-11,15H,6,9H2,1-5H3.
What are the key properties of methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate?
methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate has a molecular weight of 228.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate is sourced from PubChem (CID 53438801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).