dipropyl 2-(2-ethylpentylidene)propanedioate

C16H28O4 — CID 90311218

IUPACdipropyl 2-(2-ethylpentylidene)propanedioate
SMILESCCCOC(=O)C(=CC(CC)CCC)C(=O)OCCC
InChIInChI=1S/C16H28O4/c1-5-9-13(8-4)12-14(15(17)19-10-6-2)16(18)20-11-7-3/h12-13H,5-11H2,1-4H3
InChIKeyXWSDOYUZCNEULG-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.65
Rot. Bonds10

About dipropyl 2-(2-ethylpentylidene)propanedioate

dipropyl 2-(2-ethylpentylidene)propanedioate (PubChem CID 90311218) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dipropyl 2-(2-ethylpentylidene)propanedioate.

Molecular Properties

Compound Namedipropyl 2-(2-ethylpentylidene)propanedioate
PubChem CID90311218
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedipropyl 2-(2-ethylpentylidene)propanedioate
SMILESCCCOC(=O)C(=CC(CC)CCC)C(=O)OCCC
InChIInChI=1S/C16H28O4/c1-5-9-13(8-4)12-14(15(17)19-10-6-2)16(18)20-11-7-3/h12-13H,5-11H2,1-4H3
InChIKeyXWSDOYUZCNEULG-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(2-ethylpentylidene)propanedioate?
The IUPAC name of dipropyl 2-(2-ethylpentylidene)propanedioate (CID 90311218) is dipropyl 2-(2-ethylpentylidene)propanedioate.
What is the SMILES notation for dipropyl 2-(2-ethylpentylidene)propanedioate?
The canonical SMILES for dipropyl 2-(2-ethylpentylidene)propanedioate is CCCOC(=O)C(=CC(CC)CCC)C(=O)OCCC.
What is the InChIKey of dipropyl 2-(2-ethylpentylidene)propanedioate?
The InChIKey is XWSDOYUZCNEULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-9-13(8-4)12-14(15(17)19-10-6-2)16(18)20-11-7-3/h12-13H,5-11H2,1-4H3.
What are the key properties of dipropyl 2-(2-ethylpentylidene)propanedioate?
dipropyl 2-(2-ethylpentylidene)propanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(2-ethylpentylidene)propanedioate is sourced from PubChem (CID 90311218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).