(E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol

C20H37BrO3 — CID 21242312

IUPAC(E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
SMILESC/C(=C\CCC(C)CCOC1CCCCO1)CCC(Br)C(C)(C)O
InChIInChI=1S/C20H37BrO3/c1-16(11-12-18(21)20(3,4)22)8-7-9-17(2)13-15-24-19-10-5-6-14-23-19/h8,17-19,22H,5-7,9-15H2,1-4H3/b16-8+
InChIKeyZMNBXQFQTRDKTJ-LZYBPNLTSA-N
MW405.42 g/mol
LogP5.60
Rot. Bonds11

About (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol

(E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol (PubChem CID 21242312) has the molecular formula C20H37BrO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol.

Molecular Properties

Compound Name(E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
PubChem CID21242312
Molecular FormulaC20H37BrO3
Molecular Weight405.42 g/mol
Exact Mass404.19
IUPAC Name(E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
SMILESC/C(=C\CCC(C)CCOC1CCCCO1)CCC(Br)C(C)(C)O
InChIInChI=1S/C20H37BrO3/c1-16(11-12-18(21)20(3,4)22)8-7-9-17(2)13-15-24-19-10-5-6-14-23-19/h8,17-19,22H,5-7,9-15H2,1-4H3/b16-8+
InChIKeyZMNBXQFQTRDKTJ-LZYBPNLTSA-N
XLogP5.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol?
The IUPAC name of (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol (CID 21242312) is (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol.
What is the SMILES notation for (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol?
The canonical SMILES for (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol is C/C(=C\CCC(C)CCOC1CCCCO1)CCC(Br)C(C)(C)O.
What is the InChIKey of (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol?
The InChIKey is ZMNBXQFQTRDKTJ-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H37BrO3/c1-16(11-12-18(21)20(3,4)22)8-7-9-17(2)13-15-24-19-10-5-6-14-23-19/h8,17-19,22H,5-7,9-15H2,1-4H3/b16-8+.
What are the key properties of (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol?
(E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol has a molecular weight of 405.42 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol is sourced from PubChem (CID 21242312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).