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

C19H34O5 — CID 91713614

IUPAC1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C19H34O5/c1-4-5-6-7-8-9-12-15-23-18(21)13-10-11-14-19(22)24-17(3)16(2)20/h17H,4-15H2,1-3H3
InChIKeyAJGKTYBMOJMFNK-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.36
Rot. Bonds15

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

1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate (PubChem CID 91713614) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate.

Molecular Properties

Compound Name1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate
PubChem CID91713614
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C19H34O5/c1-4-5-6-7-8-9-12-15-23-18(21)13-10-11-14-19(22)24-17(3)16(2)20/h17H,4-15H2,1-3H3
InChIKeyAJGKTYBMOJMFNK-UHFFFAOYSA-N
XLogP4.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.36
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-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate?
The IUPAC name of 1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate (CID 91713614) is 1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate.
What is the SMILES notation for 1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate?
The canonical SMILES for 1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate is CCCCCCCCCOC(=O)CCCCC(=O)OC(C)C(C)=O.
What is the InChIKey of 1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate?
The InChIKey is AJGKTYBMOJMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-4-5-6-7-8-9-12-15-23-18(21)13-10-11-14-19(22)24-17(3)16(2)20/h17H,4-15H2,1-3H3.
What are the key properties of 1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate?
1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate has a molecular weight of 342.48 g/mol, XLogP of 4.36, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 6-O-(3-oxobutan-2-yl) hexanedioate is sourced from PubChem (CID 91713614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).