1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate

C13H22O4 — CID 91697844

IUPAC1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate
SMILESCC/C=C\CCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-11-17-13(15)10-8-9-12(14)16-4-2/h5-6H,3-4,7-11H2,1-2H3/b6-5-
InChIKeySEEBGLPCIYCXHS-WAYWQWQTSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds9

About 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate

1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate (PubChem CID 91697844) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate
PubChem CID91697844
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate
SMILESCC/C=C\CCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-11-17-13(15)10-8-9-12(14)16-4-2/h5-6H,3-4,7-11H2,1-2H3/b6-5-
InChIKeySEEBGLPCIYCXHS-WAYWQWQTSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate (CID 91697844) is 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate is CC/C=C\CCOC(=O)CCCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate?
The InChIKey is SEEBGLPCIYCXHS-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-6-7-11-17-13(15)10-8-9-12(14)16-4-2/h5-6H,3-4,7-11H2,1-2H3/b6-5-.
What are the key properties of 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate?
1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-[(Z)-hex-3-enyl] pentanedioate is sourced from PubChem (CID 91697844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).