1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate

C22H40O4 — CID 91706561

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-13-14-18-25-21(23)16-15-17-22(24)26-20(4)19(2)3/h13-14,19-20H,5-12,15-18H2,1-4H3/b14-13+
InChIKeyHOJHNYVIJHVCDW-BUHFOSPRSA-N
MW368.56 g/mol
LogP5.98
Rot. Bonds16

About 1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91706561) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91706561
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-13-14-18-25-21(23)16-15-17-22(24)26-20(4)19(2)3/h13-14,19-20H,5-12,15-18H2,1-4H3/b14-13+
InChIKeyHOJHNYVIJHVCDW-BUHFOSPRSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.98
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-(3-methylbutan-2-yl) pentanedioate with MolForge

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Related Compounds

Dichotellate A
CID 52921874
Dichotellate B
CID 52921875
methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
CID 162867535
Glutaric acid, di(geranyl) ester
CID 22743984
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, di(neryl) ester
CID 91694958
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
Succinic acid, dodec-2-en-1-yl 3-methylbut-2-yl ester
CID 91695948
Glutaric acid, hex-4-en-1-yl 2-methylpent-3-yl ester
CID 91697848

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate (CID 91706561) is 1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is HOJHNYVIJHVCDW-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-13-14-18-25-21(23)16-15-17-22(24)26-20(4)19(2)3/h13-14,19-20H,5-12,15-18H2,1-4H3/b14-13+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 368.56 g/mol, XLogP of 5.98, 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-(3-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91706561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).