dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate

C16H26O4 — CID 157365211

IUPACdipropan-2-yl (7E)-7-ethylideneoct-3-enedioate
SMILESC/C=C(\CCC=CCC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H26O4/c1-6-14(16(18)20-13(4)5)10-8-7-9-11-15(17)19-12(2)3/h6-7,9,12-13H,8,10-11H2,1-5H3/b9-7?,14-6+
InChIKeyBJCFEWFYFLYYCH-MJUSUVGISA-N
MW282.38 g/mol
LogP3.56
Rot. Bonds8

About dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate

dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate (PubChem CID 157365211) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate.

Molecular Properties

Compound Namedipropan-2-yl (7E)-7-ethylideneoct-3-enedioate
PubChem CID157365211
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedipropan-2-yl (7E)-7-ethylideneoct-3-enedioate
SMILESC/C=C(\CCC=CCC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H26O4/c1-6-14(16(18)20-13(4)5)10-8-7-9-11-15(17)19-12(2)3/h6-7,9,12-13H,8,10-11H2,1-5H3/b9-7?,14-6+
InChIKeyBJCFEWFYFLYYCH-MJUSUVGISA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate?
The IUPAC name of dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate (CID 157365211) is dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate.
What is the SMILES notation for dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate?
The canonical SMILES for dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate is C/C=C(\CCC=CCC(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate?
The InChIKey is BJCFEWFYFLYYCH-MJUSUVGISA-N. The full InChI is InChI=1S/C16H26O4/c1-6-14(16(18)20-13(4)5)10-8-7-9-11-15(17)19-12(2)3/h6-7,9,12-13H,8,10-11H2,1-5H3/b9-7?,14-6+.
What are the key properties of dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate?
dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate has a molecular weight of 282.38 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate is sourced from PubChem (CID 157365211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).