1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate

C15H28O4 — CID 91698775

IUPAC1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate
SMILESCCCCCCOC(=O)CC(=O)OC(C)CC(C)C
InChIInChI=1S/C15H28O4/c1-5-6-7-8-9-18-14(16)11-15(17)19-13(4)10-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyONTOEBPJPHFONQ-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds10

About 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate

1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate (PubChem CID 91698775) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate
PubChem CID91698775
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate
SMILESCCCCCCOC(=O)CC(=O)OC(C)CC(C)C
InChIInChI=1S/C15H28O4/c1-5-6-7-8-9-18-14(16)11-15(17)19-13(4)10-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyONTOEBPJPHFONQ-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate?
The IUPAC name of 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate (CID 91698775) is 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate is CCCCCCOC(=O)CC(=O)OC(C)CC(C)C.
What is the InChIKey of 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate?
The InChIKey is ONTOEBPJPHFONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-6-7-8-9-18-14(16)11-15(17)19-13(4)10-12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate?
1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(4-methylpentan-2-yl) propanedioate is sourced from PubChem (CID 91698775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).