3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol

C20H35BrO3 — CID 54074864

IUPAC3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol
SMILESCC(=CCOC1CCCCO1)CCC=C(C)CCC(Br)C(C)(C)O
InChIInChI=1S/C20H35BrO3/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/h8,13,18-19,22H,5-7,9-12,14-15H2,1-4H3
InChIKeyMIZCTPQSOWSXIX-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.52
Rot. Bonds10

About 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol

3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol (PubChem CID 54074864) has the molecular formula C20H35BrO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol.

Molecular Properties

Compound Name3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol
PubChem CID54074864
Molecular FormulaC20H35BrO3
Molecular Weight403.40 g/mol
Exact Mass402.18
IUPAC Name3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol
SMILESCC(=CCOC1CCCCO1)CCC=C(C)CCC(Br)C(C)(C)O
InChIInChI=1S/C20H35BrO3/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/h8,13,18-19,22H,5-7,9-12,14-15H2,1-4H3
InChIKeyMIZCTPQSOWSXIX-UHFFFAOYSA-N
XLogP5.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.52
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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Related Compounds

(2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane
CID 135048469
(E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
CID 21242312
3-Bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
CID 56619914
3,7,11-Trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 67848539
(6E,10E)-3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol
CID 70393589
(7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol
CID 135331976
2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane
CID 166072734
2-(6-Bromo-3-methylhexadec-2-enoxy)oxane
CID 175931303
(6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol
CID 10983569
(6E,10E)-2-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 169435260

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol?
The IUPAC name of 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol (CID 54074864) is 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol.
What is the SMILES notation for 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol?
The canonical SMILES for 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol is CC(=CCOC1CCCCO1)CCC=C(C)CCC(Br)C(C)(C)O.
What is the InChIKey of 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol?
The InChIKey is MIZCTPQSOWSXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrO3/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/h8,13,18-19,22H,5-7,9-12,14-15H2,1-4H3.
What are the key properties of 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol?
3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol has a molecular weight of 403.40 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-2-ol is sourced from PubChem (CID 54074864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).