1-bromoheptadecane

C17H35Br — CID 19022

IUPAC1-bromoheptadecane
SMILESCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C17H35Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-17H2,1H3
InChIKeyHHSDZLLPIXMEIU-UHFFFAOYSA-N
MW319.37 g/mol
LogP7.25
Rot. Bonds15

About 1-bromoheptadecane

1-bromoheptadecane (PubChem CID 19022) has the molecular formula C17H35Br and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-bromoheptadecane.

Molecular Properties

Compound Name1-bromoheptadecane
PubChem CID19022
Molecular FormulaC17H35Br
Molecular Weight319.37 g/mol
Exact Mass318.19
IUPAC Name1-bromoheptadecane
SMILESCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C17H35Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-17H2,1H3
InChIKeyHHSDZLLPIXMEIU-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.37
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromoheptadecane 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 1-bromoheptadecane?
The IUPAC name of 1-bromoheptadecane (CID 19022) is 1-bromoheptadecane.
What is the SMILES notation for 1-bromoheptadecane?
The canonical SMILES for 1-bromoheptadecane is CCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 1-bromoheptadecane?
The InChIKey is HHSDZLLPIXMEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-17H2,1H3.
What are the key properties of 1-bromoheptadecane?
1-bromoheptadecane has a molecular weight of 319.37 g/mol, XLogP of 7.25, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoheptadecane is sourced from PubChem (CID 19022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).