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

C20H30O5 — CID 169221835

IUPAC(3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)C(CC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)C(=O)C=C
InChIInChI=1S/C20H30O5/c1-9-13(15(21)11-3)19(5,6)17(23)25-18(24)20(7,8)14(10-2)16(22)12-4/h11-14H,3-4,9-10H2,1-2,5-8H3
InChIKeyNDAAWYCIDRDCSS-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.67
Rot. Bonds10

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

(3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate (PubChem CID 169221835) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate
PubChem CID169221835
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)C(CC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)C(=O)C=C
InChIInChI=1S/C20H30O5/c1-9-13(15(21)11-3)19(5,6)17(23)25-18(24)20(7,8)14(10-2)16(22)12-4/h11-14H,3-4,9-10H2,1-2,5-8H3
InChIKeyNDAAWYCIDRDCSS-UHFFFAOYSA-N
XLogP3.67
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
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'}

Analyze (3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate
CID 58443781
Ethyl 3-acetyl-4,4-dimethylhex-5-enoate
CID 71372208
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
2,2-dimethylpent-4-enyl (3S)-3-acetyl-4,4-dimethylpentanoate
CID 157789552
(2,2,3,5-Tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate
CID 169221779
(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
(2,2-Dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate
CID 169221805
(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
(4-Oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate
CID 170693309

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate?
The IUPAC name of (3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate (CID 169221835) is (3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate.
What is the SMILES notation for (3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate?
The canonical SMILES for (3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate is C=CC(=O)C(CC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)C(=O)C=C.
What is the InChIKey of (3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate?
The InChIKey is NDAAWYCIDRDCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-9-13(15(21)11-3)19(5,6)17(23)25-18(24)20(7,8)14(10-2)16(22)12-4/h11-14H,3-4,9-10H2,1-2,5-8H3.
What are the key properties of (3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate?
(3-ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate has a molecular weight of 350.46 g/mol, XLogP of 3.67, 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-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 169221835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).