5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate

C16H28O4 — CID 91697936

IUPAC5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C16H28O4/c1-3-5-7-9-14-20-16(18)12-10-11-15(17)19-13-8-6-4-2/h5,7H,3-4,6,8-14H2,1-2H3/b7-5+
InChIKeyPEPWHWIXSXIUSX-FNORWQNLSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds12

About 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate

5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate (PubChem CID 91697936) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate
PubChem CID91697936
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C16H28O4/c1-3-5-7-9-14-20-16(18)12-10-11-15(17)19-13-8-6-4-2/h5,7H,3-4,6,8-14H2,1-2H3/b7-5+
InChIKeyPEPWHWIXSXIUSX-FNORWQNLSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
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 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate (CID 91697936) is 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate is CC/C=C/CCOC(=O)CCCC(=O)OCCCCC.
What is the InChIKey of 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate?
The InChIKey is PEPWHWIXSXIUSX-FNORWQNLSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-7-9-14-20-16(18)12-10-11-15(17)19-13-8-6-4-2/h5,7H,3-4,6,8-14H2,1-2H3/b7-5+.
What are the key properties of 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate?
5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(E)-hex-3-enyl] 1-O-pentyl pentanedioate is sourced from PubChem (CID 91697936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).