diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate

C16H26O5 — CID 134951192

IUPACdiethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate
SMILESCC/C=C\CCC[C@@H](C=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-4-7-8-9-10-11-13(12-17)14(15(18)20-5-2)16(19)21-6-3/h7-8,12-14H,4-6,9-11H2,1-3H3/b8-7-/t13-/m0/s1
InChIKeyXMHLULHVCWQKTE-WSROAFLRSA-N
MW298.38 g/mol
LogP2.68
Rot. Bonds11

About diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate

diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate (PubChem CID 134951192) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate
PubChem CID134951192
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namediethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate
SMILESCC/C=C\CCC[C@@H](C=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-4-7-8-9-10-11-13(12-17)14(15(18)20-5-2)16(19)21-6-3/h7-8,12-14H,4-6,9-11H2,1-3H3/b8-7-/t13-/m0/s1
InChIKeyXMHLULHVCWQKTE-WSROAFLRSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate (CID 134951192) is diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate is CC/C=C\CCC[C@@H](C=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate?
The InChIKey is XMHLULHVCWQKTE-WSROAFLRSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-7-8-9-10-11-13(12-17)14(15(18)20-5-2)16(19)21-6-3/h7-8,12-14H,4-6,9-11H2,1-3H3/b8-7-/t13-/m0/s1.
What are the key properties of diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate?
diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate has a molecular weight of 298.38 g/mol, XLogP of 2.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate is sourced from PubChem (CID 134951192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).