(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol

C16H21BrO — CID 106657617

IUPAC(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol
SMILESCc1c(Br)cccc1C(O)/C1=C/CCCCCC1
InChIInChI=1S/C16H21BrO/c1-12-14(10-7-11-15(12)17)16(18)13-8-5-3-2-4-6-9-13/h7-8,10-11,16,18H,2-6,9H2,1H3/b13-8+
InChIKeyYKEROILIMNISRP-MDWZMJQESA-N
MW309.25 g/mol
LogP5.07
Rot. Bonds2

About (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol

(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol (PubChem CID 106657617) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol
PubChem CID106657617
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol
SMILESCc1c(Br)cccc1C(O)/C1=C/CCCCCC1
InChIInChI=1S/C16H21BrO/c1-12-14(10-7-11-15(12)17)16(18)13-8-5-3-2-4-6-9-13/h7-8,10-11,16,18H,2-6,9H2,1H3/b13-8+
InChIKeyYKEROILIMNISRP-MDWZMJQESA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.25
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromo-2-chlorophenyl)-[(1E)-cycloocten-1-yl]methanol
CID 106657539
[(1E)-cycloocten-1-yl]-(2-fluoro-3-methylphenyl)methanol
CID 106657529
N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656754
[(1E)-cycloocten-1-yl]-(2,4-dibromophenyl)methanol
CID 107947929
[(1E)-cycloocten-1-yl]-(4-methylphenyl)methanol
CID 106651010
cycloocten-1-yl-(2,5-dimethylthiophen-3-yl)methanol
CID 106651068
(2-bromo-3-methylphenyl)-(cyclohepten-1-yl)methanamine
CID 107982012
(5-bromo-2-chlorophenyl)-(cyclohepten-1-yl)methanol
CID 63427383
[(1E)-cycloocten-1-yl]-(4-fluoro-2-methylphenyl)methanol
CID 106651066
cyclohexen-1-yl(cyclopenten-1-yl)methanol
CID 19798316
cyclohepten-1-yl-(2,6-dichlorophenyl)methanol
CID 63427509
[(1E)-cycloocten-1-yl]-(2,6-difluorophenyl)methanol
CID 106651011

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol?
The IUPAC name of (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol (CID 106657617) is (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol.
What is the SMILES notation for (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol?
The canonical SMILES for (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol is Cc1c(Br)cccc1C(O)/C1=C/CCCCCC1.
What is the InChIKey of (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol?
The InChIKey is YKEROILIMNISRP-MDWZMJQESA-N. The full InChI is InChI=1S/C16H21BrO/c1-12-14(10-7-11-15(12)17)16(18)13-8-5-3-2-4-6-9-13/h7-8,10-11,16,18H,2-6,9H2,1H3/b13-8+.
What are the key properties of (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol?
(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol has a molecular weight of 309.25 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol is sourced from PubChem (CID 106657617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).