4-(3-chloropropoxy)but-1-yne

C7H11ClO — CID 55303034

IUPAC4-(3-chloropropoxy)but-1-yne
SMILESC#CCCOCCCCl
InChIInChI=1S/C7H11ClO/c1-2-3-6-9-7-4-5-8/h1H,3-7H2
InChIKeyQBXMFIUIKOGGRC-UHFFFAOYSA-N
MW146.62 g/mol
LogP1.66
Rot. Bonds5

About 4-(3-chloropropoxy)but-1-yne

4-(3-chloropropoxy)but-1-yne (PubChem CID 55303034) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is 4-(3-chloropropoxy)but-1-yne.

Molecular Properties

Compound Name4-(3-chloropropoxy)but-1-yne
PubChem CID55303034
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name4-(3-chloropropoxy)but-1-yne
SMILESC#CCCOCCCCl
InChIInChI=1S/C7H11ClO/c1-2-3-6-9-7-4-5-8/h1H,3-7H2
InChIKeyQBXMFIUIKOGGRC-UHFFFAOYSA-N
XLogP1.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(3-chloropropoxy)but-1-yne?
The IUPAC name of 4-(3-chloropropoxy)but-1-yne (CID 55303034) is 4-(3-chloropropoxy)but-1-yne.
What is the SMILES notation for 4-(3-chloropropoxy)but-1-yne?
The canonical SMILES for 4-(3-chloropropoxy)but-1-yne is C#CCCOCCCCl.
What is the InChIKey of 4-(3-chloropropoxy)but-1-yne?
The InChIKey is QBXMFIUIKOGGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO/c1-2-3-6-9-7-4-5-8/h1H,3-7H2.
What are the key properties of 4-(3-chloropropoxy)but-1-yne?
4-(3-chloropropoxy)but-1-yne has a molecular weight of 146.62 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)but-1-yne is sourced from PubChem (CID 55303034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).