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

C22H40O4 — CID 91698551

IUPAC4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCCC(C)CC
InChIInChI=1S/C22H40O4/c1-4-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(3)5-2/h13-14,20H,4-12,15-19H2,1-3H3/b14-13+
InChIKeyKKRYHIFRFQKBDC-BUHFOSPRSA-N
MW368.56 g/mol
LogP5.99
Rot. Bonds17

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

4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate (PubChem CID 91698551) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate
PubChem CID91698551
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCCC(C)CC
InChIInChI=1S/C22H40O4/c1-4-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(3)5-2/h13-14,20H,4-12,15-19H2,1-3H3/b14-13+
InChIKeyKKRYHIFRFQKBDC-BUHFOSPRSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.99
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 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate?
The IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate (CID 91698551) is 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate.
What is the SMILES notation for 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate?
The canonical SMILES for 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OCCC(C)CC.
What is the InChIKey of 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate?
The InChIKey is KKRYHIFRFQKBDC-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(3)5-2/h13-14,20H,4-12,15-19H2,1-3H3/b14-13+.
What are the key properties of 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate?
4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate has a molecular weight of 368.56 g/mol, XLogP of 5.99, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylpentyl) butanedioate is sourced from PubChem (CID 91698551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).