3-(3-chloropropoxy)but-1-ene

C7H13ClO — CID 123147980

IUPAC3-(3-chloropropoxy)but-1-ene
SMILESC=CC(C)OCCCCl
InChIInChI=1S/C7H13ClO/c1-3-7(2)9-6-4-5-8/h3,7H,1,4-6H2,2H3
InChIKeyOAURNUVXNGUYDH-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.21
Rot. Bonds5

About 3-(3-chloropropoxy)but-1-ene

3-(3-chloropropoxy)but-1-ene (PubChem CID 123147980) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 3-(3-chloropropoxy)but-1-ene.

Molecular Properties

Compound Name3-(3-chloropropoxy)but-1-ene
PubChem CID123147980
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name3-(3-chloropropoxy)but-1-ene
SMILESC=CC(C)OCCCCl
InChIInChI=1S/C7H13ClO/c1-3-7(2)9-6-4-5-8/h3,7H,1,4-6H2,2H3
InChIKeyOAURNUVXNGUYDH-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.21
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropoxy)but-1-ene?
The IUPAC name of 3-(3-chloropropoxy)but-1-ene (CID 123147980) is 3-(3-chloropropoxy)but-1-ene.
What is the SMILES notation for 3-(3-chloropropoxy)but-1-ene?
The canonical SMILES for 3-(3-chloropropoxy)but-1-ene is C=CC(C)OCCCCl.
What is the InChIKey of 3-(3-chloropropoxy)but-1-ene?
The InChIKey is OAURNUVXNGUYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-3-7(2)9-6-4-5-8/h3,7H,1,4-6H2,2H3.
What are the key properties of 3-(3-chloropropoxy)but-1-ene?
3-(3-chloropropoxy)but-1-ene has a molecular weight of 148.63 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropoxy)but-1-ene is sourced from PubChem (CID 123147980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).