6-chlorohex-2-ynal

C6H7ClO — CID 55298431

IUPAC6-chlorohex-2-ynal
SMILESO=CC#CCCCCl
InChIInChI=1S/C6H7ClO/c7-5-3-1-2-4-6-8/h6H,1,3,5H2
InChIKeyONBNRDKVMICITB-UHFFFAOYSA-N
MW130.57 g/mol
LogP1.21
Rot. Bonds2

About 6-chlorohex-2-ynal

6-chlorohex-2-ynal (PubChem CID 55298431) has the molecular formula C6H7ClO and a molecular weight of 130.57 g/mol. Its IUPAC name is 6-chlorohex-2-ynal.

Molecular Properties

Compound Name6-chlorohex-2-ynal
PubChem CID55298431
Molecular FormulaC6H7ClO
Molecular Weight130.57 g/mol
Exact Mass130.02
IUPAC Name6-chlorohex-2-ynal
SMILESO=CC#CCCCCl
InChIInChI=1S/C6H7ClO/c7-5-3-1-2-4-6-8/h6H,1,3,5H2
InChIKeyONBNRDKVMICITB-UHFFFAOYSA-N
XLogP1.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.57
LogP ≤ 51.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chlorohex-2-ynal?
The IUPAC name of 6-chlorohex-2-ynal (CID 55298431) is 6-chlorohex-2-ynal.
What is the SMILES notation for 6-chlorohex-2-ynal?
The canonical SMILES for 6-chlorohex-2-ynal is O=CC#CCCCCl.
What is the InChIKey of 6-chlorohex-2-ynal?
The InChIKey is ONBNRDKVMICITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO/c7-5-3-1-2-4-6-8/h6H,1,3,5H2.
What are the key properties of 6-chlorohex-2-ynal?
6-chlorohex-2-ynal has a molecular weight of 130.57 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohex-2-ynal is sourced from PubChem (CID 55298431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).