2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one

C12H17ClO2 — CID 14415877

IUPAC2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(Cl)C(=O)C(CCCC)=C1OC
InChIInChI=1S/C12H17ClO2/c1-5-6-7-9-10(14)12(13,8(2)3)11(9)15-4/h2,5-7H2,1,3-4H3
InChIKeyJNDKECQOYOZIFE-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.21
Rot. Bonds5

About 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one

2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one (PubChem CID 14415877) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
PubChem CID14415877
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(Cl)C(=O)C(CCCC)=C1OC
InChIInChI=1S/C12H17ClO2/c1-5-6-7-9-10(14)12(13,8(2)3)11(9)15-4/h2,5-7H2,1,3-4H3
InChIKeyJNDKECQOYOZIFE-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one
CID 134894927
2,4-Dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one
CID 14964188

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one (CID 14415877) is 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one is C=C(C)C1(Cl)C(=O)C(CCCC)=C1OC.
What is the InChIKey of 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The InChIKey is JNDKECQOYOZIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-5-6-7-9-10(14)12(13,8(2)3)11(9)15-4/h2,5-7H2,1,3-4H3.
What are the key properties of 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one has a molecular weight of 228.72 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one is sourced from PubChem (CID 14415877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).