1,12-dichlorododec-1-yne

C12H20Cl2 — CID 88653164

IUPAC1,12-dichlorododec-1-yne
SMILESClC#CCCCCCCCCCCCl
InChIInChI=1S/C12H20Cl2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-9,11H2
InChIKeyAAOUIZKFPIYNAC-UHFFFAOYSA-N
MW235.20 g/mol
LogP4.94
Rot. Bonds9

About 1,12-dichlorododec-1-yne

1,12-dichlorododec-1-yne (PubChem CID 88653164) has the molecular formula C12H20Cl2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1,12-dichlorododec-1-yne.

Molecular Properties

Compound Name1,12-dichlorododec-1-yne
PubChem CID88653164
Molecular FormulaC12H20Cl2
Molecular Weight235.20 g/mol
Exact Mass234.09
IUPAC Name1,12-dichlorododec-1-yne
SMILESClC#CCCCCCCCCCCCl
InChIInChI=1S/C12H20Cl2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-9,11H2
InChIKeyAAOUIZKFPIYNAC-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 54.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,12-dichlorododec-1-yne?
The IUPAC name of 1,12-dichlorododec-1-yne (CID 88653164) is 1,12-dichlorododec-1-yne.
What is the SMILES notation for 1,12-dichlorododec-1-yne?
The canonical SMILES for 1,12-dichlorododec-1-yne is ClC#CCCCCCCCCCCCl.
What is the InChIKey of 1,12-dichlorododec-1-yne?
The InChIKey is AAOUIZKFPIYNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-9,11H2.
What are the key properties of 1,12-dichlorododec-1-yne?
1,12-dichlorododec-1-yne has a molecular weight of 235.20 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dichlorododec-1-yne is sourced from PubChem (CID 88653164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).