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

C25H46O4 — CID 91697952

IUPAC5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-20-24(26)28-22-17-8-6-4-2/h6,8H,3-5,7,9-23H2,1-2H3/b8-6+
InChIKeyOAGMJRZGRMMUIH-SOFGYWHQSA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds21

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

5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate (PubChem CID 91697952) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate
PubChem CID91697952
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-20-24(26)28-22-17-8-6-4-2/h6,8H,3-5,7,9-23H2,1-2H3/b8-6+
InChIKeyOAGMJRZGRMMUIH-SOFGYWHQSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.30
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-tetradecyl pentanedioate?
The IUPAC name of 5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate (CID 91697952) is 5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate.
What is the SMILES notation for 5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate?
The canonical SMILES for 5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate is CC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate?
The InChIKey is OAGMJRZGRMMUIH-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-20-24(26)28-22-17-8-6-4-2/h6,8H,3-5,7,9-23H2,1-2H3/b8-6+.
What are the key properties of 5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate?
5-O-[(E)-hex-3-enyl] 1-O-tetradecyl pentanedioate has a molecular weight of 410.64 g/mol, XLogP of 7.30, 21 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-tetradecyl pentanedioate is sourced from PubChem (CID 91697952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).