1-chloro-4-(2-methylpropoxy)but-2-ene

C8H15ClO — CID 77051549

IUPAC1-chloro-4-(2-methylpropoxy)but-2-ene
SMILESCC(C)COCC=CCCl
InChIInChI=1S/C8H15ClO/c1-8(2)7-10-6-4-3-5-9/h3-4,8H,5-7H2,1-2H3
InChIKeyOWRGCPZETDLSIT-UHFFFAOYSA-N
MW162.66 g/mol
LogP2.45
Rot. Bonds5

About 1-chloro-4-(2-methylpropoxy)but-2-ene

1-chloro-4-(2-methylpropoxy)but-2-ene (PubChem CID 77051549) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is 1-chloro-4-(2-methylpropoxy)but-2-ene.

Molecular Properties

Compound Name1-chloro-4-(2-methylpropoxy)but-2-ene
PubChem CID77051549
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name1-chloro-4-(2-methylpropoxy)but-2-ene
SMILESCC(C)COCC=CCCl
InChIInChI=1S/C8H15ClO/c1-8(2)7-10-6-4-3-5-9/h3-4,8H,5-7H2,1-2H3
InChIKeyOWRGCPZETDLSIT-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.66
LogP ≤ 52.45
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 1-chloro-4-(2-methylpropoxy)but-2-ene?
The IUPAC name of 1-chloro-4-(2-methylpropoxy)but-2-ene (CID 77051549) is 1-chloro-4-(2-methylpropoxy)but-2-ene.
What is the SMILES notation for 1-chloro-4-(2-methylpropoxy)but-2-ene?
The canonical SMILES for 1-chloro-4-(2-methylpropoxy)but-2-ene is CC(C)COCC=CCCl.
What is the InChIKey of 1-chloro-4-(2-methylpropoxy)but-2-ene?
The InChIKey is OWRGCPZETDLSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO/c1-8(2)7-10-6-4-3-5-9/h3-4,8H,5-7H2,1-2H3.
What are the key properties of 1-chloro-4-(2-methylpropoxy)but-2-ene?
1-chloro-4-(2-methylpropoxy)but-2-ene has a molecular weight of 162.66 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-methylpropoxy)but-2-ene is sourced from PubChem (CID 77051549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).