1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate

C25H44O4 — CID 91704755

IUPAC1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCC1CCCCC1
InChIInChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-14-21-28-24(26)18-15-19-25(27)29-22-20-23-16-12-11-13-17-23/h10,14,23H,2-9,11-13,15-22H2,1H3/b14-10+
InChIKeyLTVCRDZRNMXXPX-GXDHUFHOSA-N
MW408.62 g/mol
LogP6.91
Rot. Bonds17

About 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate

1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate (PubChem CID 91704755) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate
PubChem CID91704755
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCC1CCCCC1
InChIInChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-14-21-28-24(26)18-15-19-25(27)29-22-20-23-16-12-11-13-17-23/h10,14,23H,2-9,11-13,15-22H2,1H3/b14-10+
InChIKeyLTVCRDZRNMXXPX-GXDHUFHOSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.91
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'}

Analyze 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate with MolForge

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Related Compounds

Glutaric acid, 2-(cyclohexyl)ethyl 3-methylbut-2-en-1-yl ester
CID 91694839
Cyclohexanecarboxylic acid, 4-methoxy-, undec-2-en-1-yl ester
CID 91697656
Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, cyclohexylmethyl cis-hex-3-enyl ester
CID 91697789
Glutaric acid, hex-4-en-1-yl 2-ethylhexyl ester
CID 91697967
Glutaric acid, di(1-(cyclohex-2-enyl)hex-3-yl) ester
CID 91700453
Glutaric acid, (cyclohex-3-enyl)methyl 3-methylbut-2-en-1-yl ester
CID 91700455
Glutaric acid, (cyclohex-3-enyl)methyl cyclohexylmethyl ester
CID 91700470
Glutaric acid, (cyclohex-3-enyl)methyl hept-2-yl ester
CID 91700473
Glutaric acid, (cyclohex-3-enyl)methyl dec-2-yl ester
CID 91700474
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2-ethylhexyl ester
CID 91700482
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl cyclohexylmethyl ester
CID 91700483

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate?
The IUPAC name of 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate (CID 91704755) is 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate.
What is the SMILES notation for 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate?
The canonical SMILES for 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCC1CCCCC1.
What is the InChIKey of 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate?
The InChIKey is LTVCRDZRNMXXPX-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-14-21-28-24(26)18-15-19-25(27)29-22-20-23-16-12-11-13-17-23/h10,14,23H,2-9,11-13,15-22H2,1H3/b14-10+.
What are the key properties of 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate?
1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate has a molecular weight of 408.62 g/mol, XLogP of 6.91, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyclohexylethyl) 5-O-[(E)-dodec-2-enyl] pentanedioate is sourced from PubChem (CID 91704755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).