diethyl 2-nonylpentanedioate

C18H34O4 — CID 102387144

IUPACdiethyl 2-nonylpentanedioate
SMILESCCCCCCCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H34O4/c1-4-7-8-9-10-11-12-13-16(18(20)22-6-3)14-15-17(19)21-5-2/h16H,4-15H2,1-3H3
InChIKeyAAIRJZMJWWKTPX-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds14

About diethyl 2-nonylpentanedioate

diethyl 2-nonylpentanedioate (PubChem CID 102387144) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is diethyl 2-nonylpentanedioate.

Molecular Properties

Compound Namediethyl 2-nonylpentanedioate
PubChem CID102387144
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namediethyl 2-nonylpentanedioate
SMILESCCCCCCCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H34O4/c1-4-7-8-9-10-11-12-13-16(18(20)22-6-3)14-15-17(19)21-5-2/h16H,4-15H2,1-3H3
InChIKeyAAIRJZMJWWKTPX-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
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
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
Hexanoic acid, 2-ethyl-, octadecyl ester
CID 100965

Frequently Asked Questions

What is the IUPAC name of diethyl 2-nonylpentanedioate?
The IUPAC name of diethyl 2-nonylpentanedioate (CID 102387144) is diethyl 2-nonylpentanedioate.
What is the SMILES notation for diethyl 2-nonylpentanedioate?
The canonical SMILES for diethyl 2-nonylpentanedioate is CCCCCCCCCC(CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-nonylpentanedioate?
The InChIKey is AAIRJZMJWWKTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-7-8-9-10-11-12-13-16(18(20)22-6-3)14-15-17(19)21-5-2/h16H,4-15H2,1-3H3.
What are the key properties of diethyl 2-nonylpentanedioate?
diethyl 2-nonylpentanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-nonylpentanedioate is sourced from PubChem (CID 102387144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).