ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate

C18H22O4 — CID 142529038

IUPACethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate
SMILESC=CC(=O)CC(C)(C)Cc1ccc(C(=O)C(=O)OCC)cc1
InChIInChI=1S/C18H22O4/c1-5-15(19)12-18(3,4)11-13-7-9-14(10-8-13)16(20)17(21)22-6-2/h5,7-10H,1,6,11-12H2,2-4H3
InChIKeyVJUPWZFFWFEZQW-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.15
Rot. Bonds8

About ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate

ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate (PubChem CID 142529038) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate
PubChem CID142529038
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nameethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate
SMILESC=CC(=O)CC(C)(C)Cc1ccc(C(=O)C(=O)OCC)cc1
InChIInChI=1S/C18H22O4/c1-5-15(19)12-18(3,4)11-13-7-9-14(10-8-13)16(20)17(21)22-6-2/h5,7-10H,1,6,11-12H2,2-4H3
InChIKeyVJUPWZFFWFEZQW-UHFFFAOYSA-N
XLogP3.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate (CID 142529038) is ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate is C=CC(=O)CC(C)(C)Cc1ccc(C(=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate?
The InChIKey is VJUPWZFFWFEZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-15(19)12-18(3,4)11-13-7-9-14(10-8-13)16(20)17(21)22-6-2/h5,7-10H,1,6,11-12H2,2-4H3.
What are the key properties of ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate?
ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate has a molecular weight of 302.37 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 142529038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).