1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate

C24H40O4 — CID 91698270

IUPAC1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C24H40O4/c1-3-5-7-9-10-11-12-13-14-15-17-22-28-24(26)20-18-19-23(25)27-21-16-8-6-4-2/h4,6H,3,5,7-14,16,18-22H2,1-2H3/b6-4+
InChIKeyOEXJHVBEGSZZFO-GQCTYLIASA-N
MW392.58 g/mol
LogP6.13
Rot. Bonds17

About 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate

1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate (PubChem CID 91698270) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate
PubChem CID91698270
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C24H40O4/c1-3-5-7-9-10-11-12-13-14-15-17-22-28-24(26)20-18-19-23(25)27-21-16-8-6-4-2/h4,6H,3,5,7-14,16,18-22H2,1-2H3/b6-4+
InChIKeyOEXJHVBEGSZZFO-GQCTYLIASA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hexyl (E)-hept-5-enoate
CID 139695885
[(E)-hept-5-enyl] heptacosanoate
CID 102118801
butyl (E)-dodec-10-enoate
CID 88959354
butyl (E)-pentadec-13-enoate
CID 88959332
hept-2-ynyl hexanoate
CID 175496353
1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
CID 91706742
hex-2-ynyl octanoate
CID 175943917
hex-4-enyl (E)-non-7-enoate
CID 155355569
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
CID 91694804
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706687
1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91705732

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate?
The IUPAC name of 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate (CID 91698270) is 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate is C/C=C/CCCOC(=O)CCCC(=O)OCC#CCCCCCCCCCC.
What is the InChIKey of 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate?
The InChIKey is OEXJHVBEGSZZFO-GQCTYLIASA-N. The full InChI is InChI=1S/C24H40O4/c1-3-5-7-9-10-11-12-13-14-15-17-22-28-24(26)20-18-19-23(25)27-21-16-8-6-4-2/h4,6H,3,5,7-14,16,18-22H2,1-2H3/b6-4+.
What are the key properties of 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate?
1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate has a molecular weight of 392.58 g/mol, XLogP of 6.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate is sourced from PubChem (CID 91698270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).