(3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate

C22H34O5 — CID 169221865

IUPAC(3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)C(CC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)C(=O)C(=C)C
InChIInChI=1S/C22H34O5/c1-11-15(17(23)13(3)4)21(7,8)19(25)27-20(26)22(9,10)16(12-2)18(24)14(5)6/h15-16H,3,5,11-12H2,1-2,4,6-10H3
InChIKeySUQXRBDFONFNAK-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.45
Rot. Bonds10

About (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate

(3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate (PubChem CID 169221865) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate
PubChem CID169221865
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)C(CC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)C(=O)C(=C)C
InChIInChI=1S/C22H34O5/c1-11-15(17(23)13(3)4)21(7,8)19(25)27-20(26)22(9,10)16(12-2)18(24)14(5)6/h15-16H,3,5,11-12H2,1-2,4,6-10H3
InChIKeySUQXRBDFONFNAK-UHFFFAOYSA-N
XLogP4.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.45
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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Launch Full Analysis

Related Compounds

(2,2,5-Trimethyl-4-oxohex-5-enoyl) 2,2,5-trimethyl-4-oxohex-5-enoate
CID 88154959
(2,3,3,6-Tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate
CID 134235847
1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate
CID 147387131
Sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
CID 162058598
(2,2,3,5-Tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate
CID 169221779
[2-Methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate
CID 169221816
(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
(5-Methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate
CID 170693295
(2-Ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate
CID 170693299
(2-Butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate
CID 170693308
2-Methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate
CID 171736237

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate?
The IUPAC name of (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate (CID 169221865) is (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate.
What is the SMILES notation for (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate?
The canonical SMILES for (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate is C=C(C)C(=O)C(CC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)C(=O)C(=C)C.
What is the InChIKey of (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate?
The InChIKey is SUQXRBDFONFNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-11-15(17(23)13(3)4)21(7,8)19(25)27-20(26)22(9,10)16(12-2)18(24)14(5)6/h15-16H,3,5,11-12H2,1-2,4,6-10H3.
What are the key properties of (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate?
(3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate has a molecular weight of 378.51 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 169221865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).