6-chloro-1-deuteriohex-1-yne

C6H9Cl — CID 138969168

IUPAC6-chloro-1-deuteriohex-1-yne
SMILES[2H]C#CCCCCCl
InChIInChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h1H,3-6H2/i1D
InChIKeyZUKOCGMVJUXIJA-MICDWDOJSA-N
MW117.60 g/mol
LogP2.03
Rot. Bonds3

About 6-chloro-1-deuteriohex-1-yne

6-chloro-1-deuteriohex-1-yne (PubChem CID 138969168) has the molecular formula C6H9Cl and a molecular weight of 117.60 g/mol. Its IUPAC name is 6-chloro-1-deuteriohex-1-yne.

Molecular Properties

Compound Name6-chloro-1-deuteriohex-1-yne
PubChem CID138969168
Molecular FormulaC6H9Cl
Molecular Weight117.60 g/mol
Exact Mass117.05
IUPAC Name6-chloro-1-deuteriohex-1-yne
SMILES[2H]C#CCCCCCl
InChIInChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h1H,3-6H2/i1D
InChIKeyZUKOCGMVJUXIJA-MICDWDOJSA-N
XLogP2.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.60
LogP ≤ 52.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-chloro-1-deuteriohex-1-yne 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

1,10-dichlorodec-4-yne
CID 131855831
1,12-dichlorododec-1-yne
CID 88653164
trideca-1,12-diyne
CID 13119526
heptatriaconta-1,36-diyne
CID 58527209
alumane;1,8-dichlorooctane
CID 173313045
4-chloro-N-pent-4-ynylbutane-1-sulfonamide
CID 105055836
1-chloropentadeca-5,10-diyne
CID 560942
8-fluorooct-1-yne
CID 9854
4-(3-chloropropoxy)but-1-yne
CID 55303034
8-chlorooct-1-ynyl(trimethyl)silane
CID 14451681
3-chloro-1,1-dideuteriopropan-1-amine;hydrochloride
CID 175126730
6-chlorohexanenitrile;2-chloropropanenitrile
CID 88626096

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-deuteriohex-1-yne?
The IUPAC name of 6-chloro-1-deuteriohex-1-yne (CID 138969168) is 6-chloro-1-deuteriohex-1-yne.
What is the SMILES notation for 6-chloro-1-deuteriohex-1-yne?
The canonical SMILES for 6-chloro-1-deuteriohex-1-yne is [2H]C#CCCCCCl.
What is the InChIKey of 6-chloro-1-deuteriohex-1-yne?
The InChIKey is ZUKOCGMVJUXIJA-MICDWDOJSA-N. The full InChI is InChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h1H,3-6H2/i1D.
What are the key properties of 6-chloro-1-deuteriohex-1-yne?
6-chloro-1-deuteriohex-1-yne has a molecular weight of 117.60 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-deuteriohex-1-yne is sourced from PubChem (CID 138969168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).