1-chloro-4-propan-2-yloxybut-2-ene

C7H13ClO — CID 77051604

IUPAC1-chloro-4-propan-2-yloxybut-2-ene
SMILESCC(C)OCC=CCCl
InChIInChI=1S/C7H13ClO/c1-7(2)9-6-4-3-5-8/h3-4,7H,5-6H2,1-2H3
InChIKeyGYBOTRVZFDZLBJ-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.21
Rot. Bonds4

About 1-chloro-4-propan-2-yloxybut-2-ene

1-chloro-4-propan-2-yloxybut-2-ene (PubChem CID 77051604) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 1-chloro-4-propan-2-yloxybut-2-ene.

Molecular Properties

Compound Name1-chloro-4-propan-2-yloxybut-2-ene
PubChem CID77051604
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name1-chloro-4-propan-2-yloxybut-2-ene
SMILESCC(C)OCC=CCCl
InChIInChI=1S/C7H13ClO/c1-7(2)9-6-4-3-5-8/h3-4,7H,5-6H2,1-2H3
InChIKeyGYBOTRVZFDZLBJ-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': '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 1-chloro-4-propan-2-yloxybut-2-ene?
The IUPAC name of 1-chloro-4-propan-2-yloxybut-2-ene (CID 77051604) is 1-chloro-4-propan-2-yloxybut-2-ene.
What is the SMILES notation for 1-chloro-4-propan-2-yloxybut-2-ene?
The canonical SMILES for 1-chloro-4-propan-2-yloxybut-2-ene is CC(C)OCC=CCCl.
What is the InChIKey of 1-chloro-4-propan-2-yloxybut-2-ene?
The InChIKey is GYBOTRVZFDZLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-7(2)9-6-4-3-5-8/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-chloro-4-propan-2-yloxybut-2-ene?
1-chloro-4-propan-2-yloxybut-2-ene has a molecular weight of 148.63 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propan-2-yloxybut-2-ene is sourced from PubChem (CID 77051604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).