(2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate

C18H26O5 — CID 170693299

IUPAC(2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(CC)C(=O)OC(=O)C(CC)CC(=O)C(=C)C
InChIInChI=1S/C18H26O5/c1-7-13(9-15(19)11(3)4)17(21)23-18(22)14(8-2)10-16(20)12(5)6/h13-14H,3,5,7-10H2,1-2,4,6H3
InChIKeyMNRINTJLJHSEGH-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.18
Rot. Bonds10

About (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate

(2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate (PubChem CID 170693299) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate
PubChem CID170693299
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(CC)C(=O)OC(=O)C(CC)CC(=O)C(=C)C
InChIInChI=1S/C18H26O5/c1-7-13(9-15(19)11(3)4)17(21)23-18(22)14(8-2)10-16(20)12(5)6/h13-14H,3,5,7-10H2,1-2,4,6H3
InChIKeyMNRINTJLJHSEGH-UHFFFAOYSA-N
XLogP3.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.18
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-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
CID 6429154
Tert-butyl 5-methyl-4-oxohex-5-enoate
CID 23554125
(2,2,5-Trimethyl-4-oxohex-5-enoyl) 2,2,5-trimethyl-4-oxohex-5-enoate
CID 88154959
Ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate
CID 88984807
Ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one
CID 90835407
3-(5-Methyl-4-oxohex-5-en-3-yl)oxolan-2-one
CID 144542710
4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate
CID 163795906
(2,2,3,5-Tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate
CID 169221779
2-(2-Methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate
CID 169221800
(4-Methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate
CID 169221824
(2-Ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate
CID 169221827
(3-Ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate
CID 169221865

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate?
The IUPAC name of (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate (CID 170693299) is (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate.
What is the SMILES notation for (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate?
The canonical SMILES for (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate is C=C(C)C(=O)CC(CC)C(=O)OC(=O)C(CC)CC(=O)C(=C)C.
What is the InChIKey of (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate?
The InChIKey is MNRINTJLJHSEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-7-13(9-15(19)11(3)4)17(21)23-18(22)14(8-2)10-16(20)12(5)6/h13-14H,3,5,7-10H2,1-2,4,6H3.
What are the key properties of (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate?
(2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate has a molecular weight of 322.40 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate is sourced from PubChem (CID 170693299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).