(2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate

C16H22O5 — CID 169221805

IUPAC(2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OC(=O)C(C)(C)CC(=O)C=C
InChIInChI=1S/C16H22O5/c1-7-11(17)9-15(3,4)13(19)21-14(20)16(5,6)10-12(18)8-2/h7-8H,1-2,9-10H2,3-6H3
InChIKeyJCTPGFXGTFQJKR-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds8

About (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate

(2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate (PubChem CID 169221805) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate
PubChem CID169221805
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OC(=O)C(C)(C)CC(=O)C=C
InChIInChI=1S/C16H22O5/c1-7-11(17)9-15(3,4)13(19)21-14(20)16(5,6)10-12(18)8-2/h7-8H,1-2,9-10H2,3-6H3
InChIKeyJCTPGFXGTFQJKR-UHFFFAOYSA-N
XLogP2.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate
CID 134921771
Tert-butyl 4-oxohex-5-enoate
CID 23554123
4-Prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
CID 58319692
(2,2,5-Trimethyl-4-oxohex-5-enoyl) 2,2,5-trimethyl-4-oxohex-5-enoate
CID 88154959
4-Oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate
CID 129179255
4-Oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 130461863
(2-Methyl-3-oxo-2-propylpent-4-enoyl) 2-methyl-3-oxo-2-propylpent-4-enoate
CID 169221794
(2-Ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate
CID 169221803
(3-Ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate
CID 169221835
(2,2,3-Trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate
CID 169221873
(4-Oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate
CID 170693309
(2-Ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate
CID 170693311

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate?
The IUPAC name of (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate (CID 169221805) is (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate.
What is the SMILES notation for (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate?
The canonical SMILES for (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate is C=CC(=O)CC(C)(C)C(=O)OC(=O)C(C)(C)CC(=O)C=C.
What is the InChIKey of (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate?
The InChIKey is JCTPGFXGTFQJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-7-11(17)9-15(3,4)13(19)21-14(20)16(5,6)10-12(18)8-2/h7-8H,1-2,9-10H2,3-6H3.
What are the key properties of (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate?
(2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate has a molecular weight of 294.35 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 169221805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).