4-(3-chloroprop-2-ynoxy)butan-1-ol

C7H11ClO2 — CID 23282419

IUPAC4-(3-chloroprop-2-ynoxy)butan-1-ol
SMILESOCCCCOCC#CCl
InChIInChI=1S/C7H11ClO2/c8-4-3-7-10-6-2-1-5-9/h9H,1-2,5-7H2
InChIKeyBMUJYAOOICCEAK-UHFFFAOYSA-N
MW162.62 g/mol
LogP0.98
Rot. Bonds5

About 4-(3-chloroprop-2-ynoxy)butan-1-ol

4-(3-chloroprop-2-ynoxy)butan-1-ol (PubChem CID 23282419) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is 4-(3-chloroprop-2-ynoxy)butan-1-ol.

Molecular Properties

Compound Name4-(3-chloroprop-2-ynoxy)butan-1-ol
PubChem CID23282419
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name4-(3-chloroprop-2-ynoxy)butan-1-ol
SMILESOCCCCOCC#CCl
InChIInChI=1S/C7H11ClO2/c8-4-3-7-10-6-2-1-5-9/h9H,1-2,5-7H2
InChIKeyBMUJYAOOICCEAK-UHFFFAOYSA-N
XLogP0.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-{[3-(Diethylsilyl)prop-2-YN-1-YL]oxy}butan-1-OL
CID 78067307
12-prop-2-ynoxydodecan-1-ol
CID 21311697
5-prop-2-ynoxypentan-1-ol
CID 10796854
4-(3-chloroprop-2-ynoxy)butoxybenzene
CID 140992302
ethane-1,2-diol;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87472116
4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid
CID 88825749
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
5-(hydroxymethoxy)pentan-1-ol
CID 54230707
2-[2-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]but-2-ynoxy]ethoxy]ethoxy]ethanol
CID 12527705
8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
CID 134883516
12-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecan-1-ol
CID 134883585
5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]pentan-1-ol
CID 87403032

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-2-ynoxy)butan-1-ol?
The IUPAC name of 4-(3-chloroprop-2-ynoxy)butan-1-ol (CID 23282419) is 4-(3-chloroprop-2-ynoxy)butan-1-ol.
What is the SMILES notation for 4-(3-chloroprop-2-ynoxy)butan-1-ol?
The canonical SMILES for 4-(3-chloroprop-2-ynoxy)butan-1-ol is OCCCCOCC#CCl.
What is the InChIKey of 4-(3-chloroprop-2-ynoxy)butan-1-ol?
The InChIKey is BMUJYAOOICCEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c8-4-3-7-10-6-2-1-5-9/h9H,1-2,5-7H2.
What are the key properties of 4-(3-chloroprop-2-ynoxy)butan-1-ol?
4-(3-chloroprop-2-ynoxy)butan-1-ol has a molecular weight of 162.62 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-2-ynoxy)butan-1-ol is sourced from PubChem (CID 23282419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).