2-bromo-2-hexyloctanal

C14H27BrO — CID 134889656

IUPAC2-bromo-2-hexyloctanal
SMILESCCCCCCC(Br)(C=O)CCCCCC
InChIInChI=1S/C14H27BrO/c1-3-5-7-9-11-14(15,13-16)12-10-8-6-4-2/h13H,3-12H2,1-2H3
InChIKeyHTWCKMSFIGLJGT-UHFFFAOYSA-N
MW291.27 g/mol
LogP5.26
Rot. Bonds11

About 2-bromo-2-hexyloctanal

2-bromo-2-hexyloctanal (PubChem CID 134889656) has the molecular formula C14H27BrO and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-bromo-2-hexyloctanal.

Molecular Properties

Compound Name2-bromo-2-hexyloctanal
PubChem CID134889656
Molecular FormulaC14H27BrO
Molecular Weight291.27 g/mol
Exact Mass290.12
IUPAC Name2-bromo-2-hexyloctanal
SMILESCCCCCCC(Br)(C=O)CCCCCC
InChIInChI=1S/C14H27BrO/c1-3-5-7-9-11-14(15,13-16)12-10-8-6-4-2/h13H,3-12H2,1-2H3
InChIKeyHTWCKMSFIGLJGT-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.27
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-2-hexyloctanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-hexyloctanal?
The IUPAC name of 2-bromo-2-hexyloctanal (CID 134889656) is 2-bromo-2-hexyloctanal.
What is the SMILES notation for 2-bromo-2-hexyloctanal?
The canonical SMILES for 2-bromo-2-hexyloctanal is CCCCCCC(Br)(C=O)CCCCCC.
What is the InChIKey of 2-bromo-2-hexyloctanal?
The InChIKey is HTWCKMSFIGLJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO/c1-3-5-7-9-11-14(15,13-16)12-10-8-6-4-2/h13H,3-12H2,1-2H3.
What are the key properties of 2-bromo-2-hexyloctanal?
2-bromo-2-hexyloctanal has a molecular weight of 291.27 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-hexyloctanal is sourced from PubChem (CID 134889656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).