1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate

C20H36O5 — CID 91713628

IUPAC1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C20H36O5/c1-4-5-6-7-8-9-10-13-16-24-19(22)14-11-12-15-20(23)25-18(3)17(2)21/h18H,4-16H2,1-3H3
InChIKeySSIZTQUREVCLPS-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.75
Rot. Bonds16

About 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate

1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate (PubChem CID 91713628) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate.

Molecular Properties

Compound Name1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate
PubChem CID91713628
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C20H36O5/c1-4-5-6-7-8-9-10-13-16-24-19(22)14-11-12-15-20(23)25-18(3)17(2)21/h18H,4-16H2,1-3H3
InChIKeySSIZTQUREVCLPS-UHFFFAOYSA-N
XLogP4.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate?
The IUPAC name of 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate (CID 91713628) is 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate.
What is the SMILES notation for 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate?
The canonical SMILES for 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate is CCCCCCCCCCOC(=O)CCCCC(=O)OC(C)C(C)=O.
What is the InChIKey of 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate?
The InChIKey is SSIZTQUREVCLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-4-5-6-7-8-9-10-13-16-24-19(22)14-11-12-15-20(23)25-18(3)17(2)21/h18H,4-16H2,1-3H3.
What are the key properties of 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate?
1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate has a molecular weight of 356.50 g/mol, XLogP of 4.75, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 6-O-(3-oxobutan-2-yl) hexanedioate is sourced from PubChem (CID 91713628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).