2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one

C15H25ClO2 — CID 14964188

IUPAC2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(Cl)(CCCC)C1=O
InChIInChI=1S/C15H25ClO2/c1-5-7-9-12-13(17)15(16,10-8-6-2)14(12)18-11(3)4/h11H,5-10H2,1-4H3
InChIKeyOSSPYNJULFZVIG-UHFFFAOYSA-N
MW272.82 g/mol
LogP4.61
Rot. Bonds8

About 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one

2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 14964188) has the molecular formula C15H25ClO2 and a molecular weight of 272.82 g/mol. Its IUPAC name is 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID14964188
Molecular FormulaC15H25ClO2
Molecular Weight272.82 g/mol
Exact Mass272.15
IUPAC Name2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(Cl)(CCCC)C1=O
InChIInChI=1S/C15H25ClO2/c1-5-7-9-12-13(17)15(16,10-8-6-2)14(12)18-11(3)4/h11H,5-10H2,1-4H3
InChIKeyOSSPYNJULFZVIG-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one (CID 14964188) is 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one is CCCCC1=C(OC(C)C)C(Cl)(CCCC)C1=O.
What is the InChIKey of 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is OSSPYNJULFZVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClO2/c1-5-7-9-12-13(17)15(16,10-8-6-2)14(12)18-11(3)4/h11H,5-10H2,1-4H3.
What are the key properties of 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one?
2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 272.82 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutyl-4-chloro-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 14964188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).