diethyl 2-pentylpentanedioate

C14H26O4 — CID 12606769

IUPACdiethyl 2-pentylpentanedioate
SMILESCCCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-4-7-8-9-12(14(16)18-6-3)10-11-13(15)17-5-2/h12H,4-11H2,1-3H3
InChIKeyLPKFBUKMMFBXOW-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds10

About diethyl 2-pentylpentanedioate

diethyl 2-pentylpentanedioate (PubChem CID 12606769) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is diethyl 2-pentylpentanedioate.

Molecular Properties

Compound Namediethyl 2-pentylpentanedioate
PubChem CID12606769
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namediethyl 2-pentylpentanedioate
SMILESCCCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-4-7-8-9-12(14(16)18-6-3)10-11-13(15)17-5-2/h12H,4-11H2,1-3H3
InChIKeyLPKFBUKMMFBXOW-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-pentylpentanedioate?
The IUPAC name of diethyl 2-pentylpentanedioate (CID 12606769) is diethyl 2-pentylpentanedioate.
What is the SMILES notation for diethyl 2-pentylpentanedioate?
The canonical SMILES for diethyl 2-pentylpentanedioate is CCCCCC(CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-pentylpentanedioate?
The InChIKey is LPKFBUKMMFBXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-7-8-9-12(14(16)18-6-3)10-11-13(15)17-5-2/h12H,4-11H2,1-3H3.
What are the key properties of diethyl 2-pentylpentanedioate?
diethyl 2-pentylpentanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pentylpentanedioate is sourced from PubChem (CID 12606769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).