1-(4-chlorobut-2-enoxy)-3-methylbutane

C9H17ClO — CID 77051438

IUPAC1-(4-chlorobut-2-enoxy)-3-methylbutane
SMILESCC(C)CCOCC=CCCl
InChIInChI=1S/C9H17ClO/c1-9(2)5-8-11-7-4-3-6-10/h3-4,9H,5-8H2,1-2H3
InChIKeyANMGJFYKQJFSOI-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.84
Rot. Bonds6

About 1-(4-chlorobut-2-enoxy)-3-methylbutane

1-(4-chlorobut-2-enoxy)-3-methylbutane (PubChem CID 77051438) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enoxy)-3-methylbutane.

Molecular Properties

Compound Name1-(4-chlorobut-2-enoxy)-3-methylbutane
PubChem CID77051438
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name1-(4-chlorobut-2-enoxy)-3-methylbutane
SMILESCC(C)CCOCC=CCCl
InChIInChI=1S/C9H17ClO/c1-9(2)5-8-11-7-4-3-6-10/h3-4,9H,5-8H2,1-2H3
InChIKeyANMGJFYKQJFSOI-UHFFFAOYSA-N
XLogP2.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.84
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-(4-chlorobut-2-enoxy)-3-methylbutane?
The IUPAC name of 1-(4-chlorobut-2-enoxy)-3-methylbutane (CID 77051438) is 1-(4-chlorobut-2-enoxy)-3-methylbutane.
What is the SMILES notation for 1-(4-chlorobut-2-enoxy)-3-methylbutane?
The canonical SMILES for 1-(4-chlorobut-2-enoxy)-3-methylbutane is CC(C)CCOCC=CCCl.
What is the InChIKey of 1-(4-chlorobut-2-enoxy)-3-methylbutane?
The InChIKey is ANMGJFYKQJFSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-9(2)5-8-11-7-4-3-6-10/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(4-chlorobut-2-enoxy)-3-methylbutane?
1-(4-chlorobut-2-enoxy)-3-methylbutane has a molecular weight of 176.69 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enoxy)-3-methylbutane is sourced from PubChem (CID 77051438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).