1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate

C21H38O4 — CID 91695948

IUPAC1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-12-13-14-17-24-20(22)15-16-21(23)25-19(4)18(2)3/h13-14,18-19H,5-12,15-17H2,1-4H3/b14-13+
InChIKeyJCYLALUDERQPMU-BUHFOSPRSA-N
MW354.53 g/mol
LogP5.59
Rot. Bonds15

About 1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate

1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate (PubChem CID 91695948) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate
PubChem CID91695948
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-12-13-14-17-24-20(22)15-16-21(23)25-19(4)18(2)3/h13-14,18-19H,5-12,15-17H2,1-4H3/b14-13+
InChIKeyJCYLALUDERQPMU-BUHFOSPRSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.59
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-(3-methylbutan-2-yl) butanedioate with MolForge

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Related Compounds

methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate
CID 162935830
Succinic acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91732361
(2e,4e)-Dodeca-2,4-dien-1-yl isovalerate
CID 22041880
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, 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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate (CID 91695948) is 1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate?
The InChIKey is JCYLALUDERQPMU-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-12-13-14-17-24-20(22)15-16-21(23)25-19(4)18(2)3/h13-14,18-19H,5-12,15-17H2,1-4H3/b14-13+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate?
1-O-[(E)-dodec-2-enyl] 4-O-(3-methylbutan-2-yl) butanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.59, 15 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-(3-methylbutan-2-yl) butanedioate is sourced from PubChem (CID 91695948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).