1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate

C23H42O4 — CID 91705420

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C23H42O4/c1-5-6-7-8-9-10-11-12-13-14-18-26-22(24)16-15-17-23(25)27-21(4)19-20(2)3/h13-14,20-21H,5-12,15-19H2,1-4H3/b14-13+
InChIKeyGKTNVZQPYBEUIA-BUHFOSPRSA-N
MW382.59 g/mol
LogP6.37
Rot. Bonds17

About 1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate (PubChem CID 91705420) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate
PubChem CID91705420
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C23H42O4/c1-5-6-7-8-9-10-11-12-13-14-18-26-22(24)16-15-17-23(25)27-21(4)19-20(2)3/h13-14,20-21H,5-12,15-19H2,1-4H3/b14-13+
InChIKeyGKTNVZQPYBEUIA-BUHFOSPRSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.37
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-(4-methylpentan-2-yl) pentanedioate with MolForge

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Related Compounds

Glutaric acid, dodec-2-en-1-yl 2-fluoroethyl ester
CID 91723683
Glutaric acid, 1,1,1-trifluoroprop-2-yl undec-2-enyl ester
CID 91734365
Glutaric acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734368
Glutaric acid, 3-methylbut-2-en-1-yl oct-3-en-2-yl ester
CID 91694910
Glutaric acid, oct-1-en-3-yl 3-methylbut-2-en-1-yl ester
CID 91694911
Glutaric acid, hex-4-en-1-yl 2-methylpent-3-yl ester
CID 91697848
Glutaric acid, hex-4-en-1-yl 3-methylbut-2-yl ester
CID 91697914
Glutaric acid, hex-4-en-1-yl 2-ethylhexyl ester
CID 91697967
Succinic acid, dodec-2-en-1-yl 4-methylpent-2-yl ester
CID 91698544
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 3-methylbut-2-yl ester
CID 91700472

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate (CID 91705420) is 1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)CC(C)C.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate?
The InChIKey is GKTNVZQPYBEUIA-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H42O4/c1-5-6-7-8-9-10-11-12-13-14-18-26-22(24)16-15-17-23(25)27-21(4)19-20(2)3/h13-14,20-21H,5-12,15-19H2,1-4H3/b14-13+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-(4-methylpentan-2-yl) pentanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.37, 17 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-(4-methylpentan-2-yl) pentanedioate is sourced from PubChem (CID 91705420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).