(E)-1-bromo-3-methyloct-1-en-3-ol

C9H17BrO — CID 13226796

IUPAC(E)-1-bromo-3-methyloct-1-en-3-ol
SMILESCCCCCC(C)(O)/C=C/Br
InChIInChI=1S/C9H17BrO/c1-3-4-5-6-9(2,11)7-8-10/h7-8,11H,3-6H2,1-2H3/b8-7+
InChIKeyUYLGMACMSHBGRO-BQYQJAHWSA-N
MW221.14 g/mol
LogP3.23
Rot. Bonds5

About (E)-1-bromo-3-methyloct-1-en-3-ol

(E)-1-bromo-3-methyloct-1-en-3-ol (PubChem CID 13226796) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is (E)-1-bromo-3-methyloct-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-bromo-3-methyloct-1-en-3-ol
PubChem CID13226796
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name(E)-1-bromo-3-methyloct-1-en-3-ol
SMILESCCCCCC(C)(O)/C=C/Br
InChIInChI=1S/C9H17BrO/c1-3-4-5-6-9(2,11)7-8-10/h7-8,11H,3-6H2,1-2H3/b8-7+
InChIKeyUYLGMACMSHBGRO-BQYQJAHWSA-N
XLogP3.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-hydroxy-2-methylundecanal
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(E)-5-hydroxy-5-methylnon-3-en-2-one
CID 87291888
13-methylheptacosan-13-ol
CID 87343529
2-methyldodecan-2-ol
CID 547702
3-tert-butyloct-1-en-3-ol
CID 101445482
1,1-diiododecan-1-ol
CID 118276104
3,3-dimethyloctane-2,2-diol
CID 175169414
azane;3-methylhenicosan-3-ol;hydrochloride
CID 173459542
dodecane-1,1,1-triol
CID 22412604
7-hexylhexadecan-7-ol
CID 141253911
triacontane-1,1,1-triol
CID 87376487

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-3-methyloct-1-en-3-ol?
The IUPAC name of (E)-1-bromo-3-methyloct-1-en-3-ol (CID 13226796) is (E)-1-bromo-3-methyloct-1-en-3-ol.
What is the SMILES notation for (E)-1-bromo-3-methyloct-1-en-3-ol?
The canonical SMILES for (E)-1-bromo-3-methyloct-1-en-3-ol is CCCCCC(C)(O)/C=C/Br.
What is the InChIKey of (E)-1-bromo-3-methyloct-1-en-3-ol?
The InChIKey is UYLGMACMSHBGRO-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17BrO/c1-3-4-5-6-9(2,11)7-8-10/h7-8,11H,3-6H2,1-2H3/b8-7+.
What are the key properties of (E)-1-bromo-3-methyloct-1-en-3-ol?
(E)-1-bromo-3-methyloct-1-en-3-ol has a molecular weight of 221.14 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-3-methyloct-1-en-3-ol is sourced from PubChem (CID 13226796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).