1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate

C15H28O6 — CID 57186553

IUPAC1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate
SMILESCCCCOC(O)CCC(C(=O)OCC)C(=O)OCCC
InChIInChI=1S/C15H28O6/c1-4-7-11-20-13(16)9-8-12(14(17)19-6-3)15(18)21-10-5-2/h12-13,16H,4-11H2,1-3H3
InChIKeyAYHYSQHEIHULBQ-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.03
Rot. Bonds12

About 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate

1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate (PubChem CID 57186553) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate
PubChem CID57186553
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate
SMILESCCCCOC(O)CCC(C(=O)OCC)C(=O)OCCC
InChIInChI=1S/C15H28O6/c1-4-7-11-20-13(16)9-8-12(14(17)19-6-3)15(18)21-10-5-2/h12-13,16H,4-11H2,1-3H3
InChIKeyAYHYSQHEIHULBQ-UHFFFAOYSA-N
XLogP2.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate (CID 57186553) is 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate is CCCCOC(O)CCC(C(=O)OCC)C(=O)OCCC.
What is the InChIKey of 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate?
The InChIKey is AYHYSQHEIHULBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-4-7-11-20-13(16)9-8-12(14(17)19-6-3)15(18)21-10-5-2/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate?
1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate has a molecular weight of 304.38 g/mol, XLogP of 2.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate is sourced from PubChem (CID 57186553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).