(E,1S)-1-(2-bromophenyl)hept-2-en-1-ol

C13H17BrO — CID 11245410

IUPAC(E,1S)-1-(2-bromophenyl)hept-2-en-1-ol
SMILESCCCC/C=C/[C@H](O)c1ccccc1Br
InChIInChI=1S/C13H17BrO/c1-2-3-4-5-10-13(15)11-8-6-7-9-12(11)14/h5-10,13,15H,2-4H2,1H3/b10-5+/t13-/m0/s1
InChIKeyBGTWNXMIMCTRMG-KADSFNECSA-N
MW269.18 g/mol
LogP4.23
Rot. Bonds5

About (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol

(E,1S)-1-(2-bromophenyl)hept-2-en-1-ol (PubChem CID 11245410) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-(2-bromophenyl)hept-2-en-1-ol
PubChem CID11245410
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name(E,1S)-1-(2-bromophenyl)hept-2-en-1-ol
SMILESCCCC/C=C/[C@H](O)c1ccccc1Br
InChIInChI=1S/C13H17BrO/c1-2-3-4-5-10-13(15)11-8-6-7-9-12(11)14/h5-10,13,15H,2-4H2,1H3/b10-5+/t13-/m0/s1
InChIKeyBGTWNXMIMCTRMG-KADSFNECSA-N
XLogP4.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol 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

(E)-1-phenyloct-2-en-1-ol
CID 10822082
(E,1S)-1-(2-bromophenyl)-4,4-dimethylpent-2-en-1-ol
CID 11254199
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
CID 101054881
(2-bromophenyl)-(2-ethylphenyl)methanol
CID 91657587
(Z)-1-(furan-3-yl)hept-2-en-1-ol
CID 135006828
(E)-hept-2-ene-1,1-diol
CID 87660901
1-bromo-2-heptan-2-ylbenzene
CID 59216916
(1R)-1-(2-bromophenyl)pentan-1-amine
CID 171198050
4-[(E)-1-hydroxyhept-2-enyl]benzonitrile
CID 10921890
(Z,2R)-2-phenyloct-3-en-1-ol
CID 11106477
(E,1R,2S)-2-ethoxy-1-phenyloct-3-en-1-ol
CID 10586659

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol?
The IUPAC name of (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol (CID 11245410) is (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol.
What is the SMILES notation for (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol?
The canonical SMILES for (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol is CCCC/C=C/[C@H](O)c1ccccc1Br.
What is the InChIKey of (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol?
The InChIKey is BGTWNXMIMCTRMG-KADSFNECSA-N. The full InChI is InChI=1S/C13H17BrO/c1-2-3-4-5-10-13(15)11-8-6-7-9-12(11)14/h5-10,13,15H,2-4H2,1H3/b10-5+/t13-/m0/s1.
What are the key properties of (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol?
(E,1S)-1-(2-bromophenyl)hept-2-en-1-ol has a molecular weight of 269.18 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-(2-bromophenyl)hept-2-en-1-ol is sourced from PubChem (CID 11245410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).