4-chloro-3-methoxybut-1-ene

C5H9ClO — CID 5064489

IUPAC4-chloro-3-methoxybut-1-ene
SMILESC=CC(CCl)OC
InChIInChI=1S/C5H9ClO/c1-3-5(4-6)7-2/h3,5H,1,4H2,2H3
InChIKeyNMNKPOKRSNRFEL-UHFFFAOYSA-N
MW120.58 g/mol
LogP1.43
Rot. Bonds3

About 4-chloro-3-methoxybut-1-ene

4-chloro-3-methoxybut-1-ene (PubChem CID 5064489) has the molecular formula C5H9ClO and a molecular weight of 120.58 g/mol. Its IUPAC name is 4-chloro-3-methoxybut-1-ene.

Molecular Properties

Compound Name4-chloro-3-methoxybut-1-ene
PubChem CID5064489
Molecular FormulaC5H9ClO
Molecular Weight120.58 g/mol
Exact Mass120.03
IUPAC Name4-chloro-3-methoxybut-1-ene
SMILESC=CC(CCl)OC
InChIInChI=1S/C5H9ClO/c1-3-5(4-6)7-2/h3,5H,1,4H2,2H3
InChIKeyNMNKPOKRSNRFEL-UHFFFAOYSA-N
XLogP1.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-3-methoxybut-1-ene?
The IUPAC name of 4-chloro-3-methoxybut-1-ene (CID 5064489) is 4-chloro-3-methoxybut-1-ene.
What is the SMILES notation for 4-chloro-3-methoxybut-1-ene?
The canonical SMILES for 4-chloro-3-methoxybut-1-ene is C=CC(CCl)OC.
What is the InChIKey of 4-chloro-3-methoxybut-1-ene?
The InChIKey is NMNKPOKRSNRFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO/c1-3-5(4-6)7-2/h3,5H,1,4H2,2H3.
What are the key properties of 4-chloro-3-methoxybut-1-ene?
4-chloro-3-methoxybut-1-ene has a molecular weight of 120.58 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxybut-1-ene is sourced from PubChem (CID 5064489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).