5-(2-chloroethoxy)-2-methylpent-1-en-3-yne

C8H11ClO — CID 55303749

IUPAC5-(2-chloroethoxy)-2-methylpent-1-en-3-yne
SMILESC=C(C)C#CCOCCCl
InChIInChI=1S/C8H11ClO/c1-8(2)4-3-6-10-7-5-9/h1,5-7H2,2H3
InChIKeyYDVITKVSESSHNI-UHFFFAOYSA-N
MW158.63 g/mol
LogP1.82
Rot. Bonds3

About 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne

5-(2-chloroethoxy)-2-methylpent-1-en-3-yne (PubChem CID 55303749) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne.

Molecular Properties

Compound Name5-(2-chloroethoxy)-2-methylpent-1-en-3-yne
PubChem CID55303749
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name5-(2-chloroethoxy)-2-methylpent-1-en-3-yne
SMILESC=C(C)C#CCOCCCl
InChIInChI=1S/C8H11ClO/c1-8(2)4-3-6-10-7-5-9/h1,5-7H2,2H3
InChIKeyYDVITKVSESSHNI-UHFFFAOYSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.82
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne?
The IUPAC name of 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne (CID 55303749) is 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne.
What is the SMILES notation for 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne?
The canonical SMILES for 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne is C=C(C)C#CCOCCCl.
What is the InChIKey of 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne?
The InChIKey is YDVITKVSESSHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c1-8(2)4-3-6-10-7-5-9/h1,5-7H2,2H3.
What are the key properties of 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne?
5-(2-chloroethoxy)-2-methylpent-1-en-3-yne has a molecular weight of 158.63 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethoxy)-2-methylpent-1-en-3-yne is sourced from PubChem (CID 55303749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).