[(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate

C26H38O2 — CID 145122219

IUPAC[(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate
SMILESC=C(/C=C(/COC(=O)C(=C)C)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)CC
InChIInChI=1S/C26H38O2/c1-11-20(6)16-25(17-28-26(27)19(4)5)24(10)23(9)15-14-22(8)21(7)13-12-18(2)3/h14-16,18,21H,4,6,8-13,17H2,1-3,5,7H3/b15-14-,25-16-
InChIKeyLCAAPRKIYNBARH-APXHTMCCSA-N
MW382.59 g/mol
LogP7.30
Rot. Bonds13

About [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate

[(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate (PubChem CID 145122219) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate
PubChem CID145122219
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name[(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate
SMILESC=C(/C=C(/COC(=O)C(=C)C)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)CC
InChIInChI=1S/C26H38O2/c1-11-20(6)16-25(17-28-26(27)19(4)5)24(10)23(9)15-14-22(8)21(7)13-12-18(2)3/h14-16,18,21H,4,6,8-13,17H2,1-3,5,7H3/b15-14-,25-16-
InChIKeyLCAAPRKIYNBARH-APXHTMCCSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate (CID 145122219) is [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate is C=C(/C=C(/COC(=O)C(=C)C)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)CC.
What is the InChIKey of [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate?
The InChIKey is LCAAPRKIYNBARH-APXHTMCCSA-N. The full InChI is InChI=1S/C26H38O2/c1-11-20(6)16-25(17-28-26(27)19(4)5)24(10)23(9)15-14-22(8)21(7)13-12-18(2)3/h14-16,18,21H,4,6,8-13,17H2,1-3,5,7H3/b15-14-,25-16-.
What are the key properties of [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate?
[(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate has a molecular weight of 382.59 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145122219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).