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

C20H37BrO3 — CID 56619914

IUPAC3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
SMILESCC(=CCCC(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
InChIKeyZMNBXQFQTRDKTJ-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.60
Rot. Bonds11

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

3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol (PubChem CID 56619914) has the molecular formula C20H37BrO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol.

Molecular Properties

Compound Name3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
PubChem CID56619914
Molecular FormulaC20H37BrO3
Molecular Weight405.42 g/mol
Exact Mass404.19
IUPAC Name3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
SMILESCC(=CCCC(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
InChIKeyZMNBXQFQTRDKTJ-UHFFFAOYSA-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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Related Compounds

methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate
CID 11977271
2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-ol
CID 70162877
2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane
CID 70570325
2-(3-methylpentoxy)oxane
CID 14309360
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
2-[(Z)-6-chloro-4-methylhex-4-enoxy]oxane
CID 102410963
3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 67848539
7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol
CID 54406454
5-(oxan-2-yloxy)pent-1-en-3-ol
CID 15194608
ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate
CID 11281946
8-(oxan-2-yloxy)oct-5-en-4-ol
CID 71414268
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol?
The IUPAC name of 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol (CID 56619914) is 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol.
What is the SMILES notation for 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol?
The canonical SMILES for 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol is CC(=CCCC(C)CCOC1CCCCO1)CCC(Br)C(C)(C)O.
What is the InChIKey of 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol?
The InChIKey is ZMNBXQFQTRDKTJ-UHFFFAOYSA-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.
What are the key properties of 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol?
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 3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol is sourced from PubChem (CID 56619914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).