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

C22H40O4 — CID 91698544

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

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

1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate (PubChem CID 91698544) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate
PubChem CID91698544
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OC(C)CC(C)C
InChIInChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-13-14-17-25-21(23)15-16-22(24)26-20(4)18-19(2)3/h13-14,19-20H,5-12,15-18H2,1-4H3/b14-13+
InChIKeyCBBRFKFUURNSBR-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] 4-O-(4-methylpentan-2-yl) butanedioate with MolForge

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Related Compounds

Succinic acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91732361
Chinensen A
CID 171116475
Succinic acid, dodec-2-en-1-yl but-2-en-1-yl ester
CID 91692641
Succinic acid, dodec-2-en-1-yl cis-hex-2-en-1-yl ester
CID 91692643
Succinic acid, dodec-2-en-1-yl but-3-en-1-yl ester
CID 91692647
Succinic acid, dodec-2-en-1-yl 2-methoxyethyl ester
CID 91694201
Succinic acid, dec-4-enyl isohexyl ester
CID 91694525
Succinic acid, 3-methylbut-2-en-1-yl dec-4-en-1-yl ester
CID 91694799
Succinic acid, dodec-2-en-1-yl 3-methylbut-3-en-1-yl ester
CID 91694813
Succinic acid, 3-methylbut-2-yl geranyl ester
CID 91694823
Succinic acid, hept-2-yl geranyl ester
CID 91694824
Succinic acid, 2-ethylhexyl geranyl ester
CID 91694825

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate (CID 91698544) is 1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OC(C)CC(C)C.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate?
The InChIKey is CBBRFKFUURNSBR-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-13-14-17-25-21(23)15-16-22(24)26-20(4)18-19(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] 4-O-(4-methylpentan-2-yl) butanedioate?
1-O-[(E)-dodec-2-enyl] 4-O-(4-methylpentan-2-yl) butanedioate 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] 4-O-(4-methylpentan-2-yl) butanedioate is sourced from PubChem (CID 91698544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).