(E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate

C22H28O6 — CID 67924644

IUPAC(E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate
SMILESC=CCOC(=O)c1ccc(C(C)(C)C)cc1.C=COC(=O)CC/C=C/C(=O)O
InChIInChI=1S/C14H18O2.C8H10O4/c1-5-10-16-13(15)11-6-8-12(9-7-11)14(2,3)4;1-2-12-8(11)6-4-3-5-7(9)10/h5-9H,1,10H2,2-4H3;2-3,5H,1,4,6H2,(H,9,10)/b;5-3+
InChIKeyJUXPZKJOVLAZLG-GWDXERMASA-N
MW388.46 g/mol
LogP4.42
Rot. Bonds8

About (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate

(E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate (PubChem CID 67924644) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name(E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate
PubChem CID67924644
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate
SMILESC=CCOC(=O)c1ccc(C(C)(C)C)cc1.C=COC(=O)CC/C=C/C(=O)O
InChIInChI=1S/C14H18O2.C8H10O4/c1-5-10-16-13(15)11-6-8-12(9-7-11)14(2,3)4;1-2-12-8(11)6-4-3-5-7(9)10/h5-9H,1,10H2,2-4H3;2-3,5H,1,4,6H2,(H,9,10)/b;5-3+
InChIKeyJUXPZKJOVLAZLG-GWDXERMASA-N
XLogP4.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6-ethenoxy-6-oxohex-2-enoic acid
CID 67924628
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
ethenyl 2-(4-tert-butylphenyl)acetate
CID 141004101
4-(4-ethenoxycarbonylphenyl)but-2-enoic acid
CID 67806708
5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid
CID 54165322
1-(4-tert-butylphenyl)hex-5-en-1-one
CID 114974758
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
formic acid;prop-2-enyl benzoate
CID 174813743
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
[(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate
CID 58957957

Frequently Asked Questions

What is the IUPAC name of (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate?
The IUPAC name of (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate (CID 67924644) is (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate.
What is the SMILES notation for (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate?
The canonical SMILES for (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate is C=CCOC(=O)c1ccc(C(C)(C)C)cc1.C=COC(=O)CC/C=C/C(=O)O.
What is the InChIKey of (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate?
The InChIKey is JUXPZKJOVLAZLG-GWDXERMASA-N. The full InChI is InChI=1S/C14H18O2.C8H10O4/c1-5-10-16-13(15)11-6-8-12(9-7-11)14(2,3)4;1-2-12-8(11)6-4-3-5-7(9)10/h5-9H,1,10H2,2-4H3;2-3,5H,1,4,6H2,(H,9,10)/b;5-3+.
What are the key properties of (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate?
(E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate has a molecular weight of 388.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-ethenoxy-6-oxohex-2-enoic acid;prop-2-enyl 4-tert-butylbenzoate is sourced from PubChem (CID 67924644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).