1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

C25H42O4 — CID 91704268

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-14-20-28-24(26)18-15-19-25(27)29-21-23-17-13-12-16-22(23)2/h11,14H,3-10,12-13,15-21H2,1-2H3/b14-11+
InChIKeyXUOQHJVBXBTUJI-SDNWHVSQSA-N
MW406.61 g/mol
LogP6.83
Rot. Bonds16

About 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (PubChem CID 91704268) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
PubChem CID91704268
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-14-20-28-24(26)18-15-19-25(27)29-21-23-17-13-12-16-22(23)2/h11,14H,3-10,12-13,15-21H2,1-2H3/b14-11+
InChIKeyXUOQHJVBXBTUJI-SDNWHVSQSA-N
XLogP6.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.83
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-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate with MolForge

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Related Compounds

Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
Geranyl laurate
CID 6114709
(E)-3,7-Dimethyl-2,6-octadienyl decanoate
CID 15767023
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl decanoate
CID 56935986
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl dodecanoate
CID 56935987
Geranyl oleate
CID 91694967
(Z)-3,7-Dimethyl-2,6-octadienyl octanoate
CID 5352767
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl octanoate
CID 5352773
(Z)-3,7-Dimethyl-2,6-octadienyl decanoate
CID 56936013

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (CID 91704268) is 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC1=C(C)CCCC1.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The InChIKey is XUOQHJVBXBTUJI-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-14-20-28-24(26)18-15-19-25(27)29-21-23-17-13-12-16-22(23)2/h11,14H,3-10,12-13,15-21H2,1-2H3/b14-11+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate has a molecular weight of 406.61 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dodec-2-enyl] 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is sourced from PubChem (CID 91704268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).