2-[(E)-4-chlorobut-2-enoxy]pentane

C9H17ClO — CID 102981435

IUPAC2-[(E)-4-chlorobut-2-enoxy]pentane
SMILESCCCC(C)OC/C=C/CCl
InChIInChI=1S/C9H17ClO/c1-3-6-9(2)11-8-5-4-7-10/h4-5,9H,3,6-8H2,1-2H3/b5-4+
InChIKeyFOLVPZYBPNHGKA-SNAWJCMRSA-N
MW176.69 g/mol
LogP2.99
Rot. Bonds6

About 2-[(E)-4-chlorobut-2-enoxy]pentane

2-[(E)-4-chlorobut-2-enoxy]pentane (PubChem CID 102981435) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-enoxy]pentane.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-enoxy]pentane
PubChem CID102981435
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name2-[(E)-4-chlorobut-2-enoxy]pentane
SMILESCCCC(C)OC/C=C/CCl
InChIInChI=1S/C9H17ClO/c1-3-6-9(2)11-8-5-4-7-10/h4-5,9H,3,6-8H2,1-2H3/b5-4+
InChIKeyFOLVPZYBPNHGKA-SNAWJCMRSA-N
XLogP2.99
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 ≤ 52.99
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 2-[(E)-4-chlorobut-2-enoxy]pentane?
The IUPAC name of 2-[(E)-4-chlorobut-2-enoxy]pentane (CID 102981435) is 2-[(E)-4-chlorobut-2-enoxy]pentane.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-enoxy]pentane?
The canonical SMILES for 2-[(E)-4-chlorobut-2-enoxy]pentane is CCCC(C)OC/C=C/CCl.
What is the InChIKey of 2-[(E)-4-chlorobut-2-enoxy]pentane?
The InChIKey is FOLVPZYBPNHGKA-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17ClO/c1-3-6-9(2)11-8-5-4-7-10/h4-5,9H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of 2-[(E)-4-chlorobut-2-enoxy]pentane?
2-[(E)-4-chlorobut-2-enoxy]pentane has a molecular weight of 176.69 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-2-enoxy]pentane is sourced from PubChem (CID 102981435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).