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

C26H48O4 — CID 91697953

IUPAC5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-24-30-26(28)22-20-21-25(27)29-23-18-8-6-4-2/h6,8H,3-5,7,9-24H2,1-2H3/b8-6+
InChIKeyHQFQOEAXKWQZHZ-SOFGYWHQSA-N
MW424.67 g/mol
LogP7.69
Rot. Bonds22

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

5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate (PubChem CID 91697953) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate
PubChem CID91697953
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-24-30-26(28)22-20-21-25(27)29-23-18-8-6-4-2/h6,8H,3-5,7,9-24H2,1-2H3/b8-6+
InChIKeyHQFQOEAXKWQZHZ-SOFGYWHQSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.69
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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Related Compounds

Hex-3-enyl hexadecanoate
CID 53936829
Decanoic acid, 3-hexenyl ester, (Z)-
CID 5367684
(Z)-3-Hexenyl hexadecanoate
CID 56936004
Myristoleyl arachidonate
CID 56935942
Oleyl arachidonate
CID 56935964
Octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
bis[(Z)-octadec-9-enyl] hexanedioate
CID 20839591
Octadec-9-en-1-yl butanoate
CID 54521729
Oleyl caproate
CID 88196350
Palmityl arachidonate
CID 91750312
Arachidyl arachidonate
CID 91750352
Adipic acid, pentadecyl trans-hex-3-enyl ester
CID 91698000

Frequently Asked Questions

What is the IUPAC name of 5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate?
The IUPAC name of 5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate (CID 91697953) is 5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate.
What is the SMILES notation for 5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate?
The canonical SMILES for 5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate is CC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of 5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate?
The InChIKey is HQFQOEAXKWQZHZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-24-30-26(28)22-20-21-25(27)29-23-18-8-6-4-2/h6,8H,3-5,7,9-24H2,1-2H3/b8-6+.
What are the key properties of 5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate?
5-O-[(E)-hex-3-enyl] 1-O-pentadecyl pentanedioate has a molecular weight of 424.67 g/mol, XLogP of 7.69, 22 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-pentadecyl pentanedioate is sourced from PubChem (CID 91697953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).