dipropyl 2-pentylpropanedioate

C14H26O4 — CID 22417517

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

About dipropyl 2-pentylpropanedioate

dipropyl 2-pentylpropanedioate (PubChem CID 22417517) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is dipropyl 2-pentylpropanedioate.

Molecular Properties

Compound Namedipropyl 2-pentylpropanedioate
PubChem CID22417517
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namedipropyl 2-pentylpropanedioate
SMILESCCCCCC(C(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C14H26O4/c1-4-7-8-9-12(13(15)17-10-5-2)14(16)18-11-6-3/h12H,4-11H2,1-3H3
InChIKeyQEIRXWOVKJIQAU-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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl 2-pentylpropanedioate?
The IUPAC name of dipropyl 2-pentylpropanedioate (CID 22417517) is dipropyl 2-pentylpropanedioate.
What is the SMILES notation for dipropyl 2-pentylpropanedioate?
The canonical SMILES for dipropyl 2-pentylpropanedioate is CCCCCC(C(=O)OCCC)C(=O)OCCC.
What is the InChIKey of dipropyl 2-pentylpropanedioate?
The InChIKey is QEIRXWOVKJIQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-7-8-9-12(13(15)17-10-5-2)14(16)18-11-6-3/h12H,4-11H2,1-3H3.
What are the key properties of dipropyl 2-pentylpropanedioate?
dipropyl 2-pentylpropanedioate 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 dipropyl 2-pentylpropanedioate is sourced from PubChem (CID 22417517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).