2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione

C21H26O3 — CID 11174789

IUPAC2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione
SMILESCOc1c(C(C)(C)C)cc(C=C2C(=O)C=CC2=O)cc1C(C)(C)C
InChIInChI=1S/C21H26O3/c1-20(2,3)15-11-13(10-14-17(22)8-9-18(14)23)12-16(19(15)24-7)21(4,5)6/h8-12H,1-7H3
InChIKeyRRWCQGWGYVVFNO-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.38
Rot. Bonds2

About 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione

2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione (PubChem CID 11174789) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione
PubChem CID11174789
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione
SMILESCOc1c(C(C)(C)C)cc(C=C2C(=O)C=CC2=O)cc1C(C)(C)C
InChIInChI=1S/C21H26O3/c1-20(2,3)15-11-13(10-14-17(22)8-9-18(14)23)12-16(19(15)24-7)21(4,5)6/h8-12H,1-7H3
InChIKeyRRWCQGWGYVVFNO-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione (CID 11174789) is 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione is COc1c(C(C)(C)C)cc(C=C2C(=O)C=CC2=O)cc1C(C)(C)C.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione?
The InChIKey is RRWCQGWGYVVFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-20(2,3)15-11-13(10-14-17(22)8-9-18(14)23)12-16(19(15)24-7)21(4,5)6/h8-12H,1-7H3.
What are the key properties of 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione?
2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione has a molecular weight of 326.44 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 11174789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).