2-(butan-2-yloxymethyl)-3-chloroprop-1-ene

C8H15ClO — CID 103066077

IUPAC2-(butan-2-yloxymethyl)-3-chloroprop-1-ene
SMILESC=C(CCl)COC(C)CC
InChIInChI=1S/C8H15ClO/c1-4-8(3)10-6-7(2)5-9/h8H,2,4-6H2,1,3H3
InChIKeyGHSXNGWXEMYUBC-UHFFFAOYSA-N
MW162.66 g/mol
LogP2.60
Rot. Bonds5

About 2-(butan-2-yloxymethyl)-3-chloroprop-1-ene

2-(butan-2-yloxymethyl)-3-chloroprop-1-ene (PubChem CID 103066077) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is 2-(butan-2-yloxymethyl)-3-chloroprop-1-ene.

Molecular Properties

Compound Name2-(butan-2-yloxymethyl)-3-chloroprop-1-ene
PubChem CID103066077
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name2-(butan-2-yloxymethyl)-3-chloroprop-1-ene
SMILESC=C(CCl)COC(C)CC
InChIInChI=1S/C8H15ClO/c1-4-8(3)10-6-7(2)5-9/h8H,2,4-6H2,1,3H3
InChIKeyGHSXNGWXEMYUBC-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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-(butan-2-yloxymethyl)-3-chloroprop-1-ene?
The IUPAC name of 2-(butan-2-yloxymethyl)-3-chloroprop-1-ene (CID 103066077) is 2-(butan-2-yloxymethyl)-3-chloroprop-1-ene.
What is the SMILES notation for 2-(butan-2-yloxymethyl)-3-chloroprop-1-ene?
The canonical SMILES for 2-(butan-2-yloxymethyl)-3-chloroprop-1-ene is C=C(CCl)COC(C)CC.
What is the InChIKey of 2-(butan-2-yloxymethyl)-3-chloroprop-1-ene?
The InChIKey is GHSXNGWXEMYUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO/c1-4-8(3)10-6-7(2)5-9/h8H,2,4-6H2,1,3H3.
What are the key properties of 2-(butan-2-yloxymethyl)-3-chloroprop-1-ene?
2-(butan-2-yloxymethyl)-3-chloroprop-1-ene has a molecular weight of 162.66 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-yloxymethyl)-3-chloroprop-1-ene is sourced from PubChem (CID 103066077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).