7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one

C13H19ClO3 — CID 134856140

IUPAC7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one
SMILESCCCCOC1CC2C=CC1C(=O)C2(O)CCl
InChIInChI=1S/C13H19ClO3/c1-2-3-6-17-11-7-9-4-5-10(11)12(15)13(9,16)8-14/h4-5,9-11,16H,2-3,6-8H2,1H3
InChIKeyTWMULHFOQCCUFD-UHFFFAOYSA-N
MW258.74 g/mol
LogP1.92
Rot. Bonds5

About 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one

7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 134856140) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID134856140
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one
SMILESCCCCOC1CC2C=CC1C(=O)C2(O)CCl
InChIInChI=1S/C13H19ClO3/c1-2-3-6-17-11-7-9-4-5-10(11)12(15)13(9,16)8-14/h4-5,9-11,16H,2-3,6-8H2,1H3
InChIKeyTWMULHFOQCCUFD-UHFFFAOYSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one (CID 134856140) is 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one is CCCCOC1CC2C=CC1C(=O)C2(O)CCl.
What is the InChIKey of 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is TWMULHFOQCCUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-2-3-6-17-11-7-9-4-5-10(11)12(15)13(9,16)8-14/h4-5,9-11,16H,2-3,6-8H2,1H3.
What are the key properties of 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one?
7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 258.74 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3-(chloromethyl)-3-hydroxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 134856140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).