3-butyl-4-chloro-2-methylcyclobut-2-en-1-one

C9H13ClO — CID 14964185

IUPAC3-butyl-4-chloro-2-methylcyclobut-2-en-1-one
SMILESCCCCC1=C(C)C(=O)C1Cl
InChIInChI=1S/C9H13ClO/c1-3-4-5-7-6(2)9(11)8(7)10/h8H,3-5H2,1-2H3
InChIKeyWWYJWKAUYWXIID-UHFFFAOYSA-N
MW172.65 g/mol
LogP2.68
Rot. Bonds3

About 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one

3-butyl-4-chloro-2-methylcyclobut-2-en-1-one (PubChem CID 14964185) has the molecular formula C9H13ClO and a molecular weight of 172.65 g/mol. Its IUPAC name is 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3-butyl-4-chloro-2-methylcyclobut-2-en-1-one
PubChem CID14964185
Molecular FormulaC9H13ClO
Molecular Weight172.65 g/mol
Exact Mass172.07
IUPAC Name3-butyl-4-chloro-2-methylcyclobut-2-en-1-one
SMILESCCCCC1=C(C)C(=O)C1Cl
InChIInChI=1S/C9H13ClO/c1-3-4-5-7-6(2)9(11)8(7)10/h8H,3-5H2,1-2H3
InChIKeyWWYJWKAUYWXIID-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.65
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one?
The IUPAC name of 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one (CID 14964185) is 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one is CCCCC1=C(C)C(=O)C1Cl.
What is the InChIKey of 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one?
The InChIKey is WWYJWKAUYWXIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO/c1-3-4-5-7-6(2)9(11)8(7)10/h8H,3-5H2,1-2H3.
What are the key properties of 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one?
3-butyl-4-chloro-2-methylcyclobut-2-en-1-one has a molecular weight of 172.65 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-chloro-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 14964185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).