diethyl 2-nonan-2-ylbutanedioate

C17H32O4 — CID 141363625

IUPACdiethyl 2-nonan-2-ylbutanedioate
SMILESCCCCCCCC(C)C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H32O4/c1-5-8-9-10-11-12-14(4)15(17(19)21-7-3)13-16(18)20-6-2/h14-15H,5-13H2,1-4H3
InChIKeyOXOPKJHYMUNCEB-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.12
Rot. Bonds12

About diethyl 2-nonan-2-ylbutanedioate

diethyl 2-nonan-2-ylbutanedioate (PubChem CID 141363625) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is diethyl 2-nonan-2-ylbutanedioate.

Molecular Properties

Compound Namediethyl 2-nonan-2-ylbutanedioate
PubChem CID141363625
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namediethyl 2-nonan-2-ylbutanedioate
SMILESCCCCCCCC(C)C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H32O4/c1-5-8-9-10-11-12-14(4)15(17(19)21-7-3)13-16(18)20-6-2/h14-15H,5-13H2,1-4H3
InChIKeyOXOPKJHYMUNCEB-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Diisononyl Adipate
CID 6427097
Diisononyl hexahydrophthalate
CID 11524680
Di-2-ethylhexyl sebacate
CID 31218
Cetearyl Ethylhexanoate
CID 42956
Diisooctyl Sebacate
CID 117949
Isocetyl Stearate
CID 91410
2-Ethylhexyl stearate
CID 13132266
Ethylhexyl Palmitate
CID 62851
Isocetyl Isostearate
CID 104050
Dodecanoic acid, 2-ethylhexyl ester
CID 89309

Frequently Asked Questions

What is the IUPAC name of diethyl 2-nonan-2-ylbutanedioate?
The IUPAC name of diethyl 2-nonan-2-ylbutanedioate (CID 141363625) is diethyl 2-nonan-2-ylbutanedioate.
What is the SMILES notation for diethyl 2-nonan-2-ylbutanedioate?
The canonical SMILES for diethyl 2-nonan-2-ylbutanedioate is CCCCCCCC(C)C(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-nonan-2-ylbutanedioate?
The InChIKey is OXOPKJHYMUNCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-8-9-10-11-12-14(4)15(17(19)21-7-3)13-16(18)20-6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of diethyl 2-nonan-2-ylbutanedioate?
diethyl 2-nonan-2-ylbutanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-nonan-2-ylbutanedioate is sourced from PubChem (CID 141363625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).