(2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate

C20H30O5 — CID 169221779

IUPAC(2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)C(C)C(C)(C)C(=O)OC(=O)C(C)(C)C(C)C(=O)C(=C)C
InChIInChI=1S/C20H30O5/c1-11(2)15(21)13(5)19(7,8)17(23)25-18(24)20(9,10)14(6)16(22)12(3)4/h13-14H,1,3H2,2,4-10H3
InChIKeyQLYGNXQRYAGHJV-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.67
Rot. Bonds8

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

(2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate (PubChem CID 169221779) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate
PubChem CID169221779
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)C(C)C(C)(C)C(=O)OC(=O)C(C)(C)C(C)C(=O)C(=C)C
InChIInChI=1S/C20H30O5/c1-11(2)15(21)13(5)19(7,8)17(23)25-18(24)20(9,10)14(6)16(22)12(3)4/h13-14H,1,3H2,2,4-10H3
InChIKeyQLYGNXQRYAGHJV-UHFFFAOYSA-N
XLogP3.67
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.67
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

(2,2,5-Trimethyl-4-oxohex-5-enoyl) 2,2,5-trimethyl-4-oxohex-5-enoate
CID 88154959
2,2,3,3,5-Pentamethyl-4-oxohex-5-enoic acid
CID 118670942
(2,3,3,6-Tetramethyl-5-oxohept-6-en-2-yl) acetate
CID 134235846
(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
(3-Ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate
CID 169221835
(3-Ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate
CID 169221865
(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

Frequently Asked Questions

What is the IUPAC name of (2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate?
The IUPAC name of (2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate (CID 169221779) is (2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate.
What is the SMILES notation for (2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate?
The canonical SMILES for (2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate is C=C(C)C(=O)C(C)C(C)(C)C(=O)OC(=O)C(C)(C)C(C)C(=O)C(=C)C.
What is the InChIKey of (2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate?
The InChIKey is QLYGNXQRYAGHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(2)15(21)13(5)19(7,8)17(23)25-18(24)20(9,10)14(6)16(22)12(3)4/h13-14H,1,3H2,2,4-10H3.
What are the key properties of (2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate?
(2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate has a molecular weight of 350.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,5-tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate is sourced from PubChem (CID 169221779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).