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

C18H26O5 — CID 169221873

IUPAC(2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)C(C)C(C)(C)C(=O)OC(=O)C(C)(C)C(C)C(=O)C=C
InChIInChI=1S/C18H26O5/c1-9-13(19)11(3)17(5,6)15(21)23-16(22)18(7,8)12(4)14(20)10-2/h9-12H,1-2H2,3-8H3
InChIKeyKHZDNNZTCITUQH-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.89
Rot. Bonds8

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

(2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate (PubChem CID 169221873) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate
PubChem CID169221873
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)C(C)C(C)(C)C(=O)OC(=O)C(C)(C)C(C)C(=O)C=C
InChIInChI=1S/C18H26O5/c1-9-13(19)11(3)17(5,6)15(21)23-16(22)18(7,8)12(4)14(20)10-2/h9-12H,1-2H2,3-8H3
InChIKeyKHZDNNZTCITUQH-UHFFFAOYSA-N
XLogP2.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.89
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

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-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
(4-Oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate
CID 170693309

Frequently Asked Questions

What is the IUPAC name of (2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate?
The IUPAC name of (2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate (CID 169221873) is (2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate.
What is the SMILES notation for (2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate?
The canonical SMILES for (2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate is C=CC(=O)C(C)C(C)(C)C(=O)OC(=O)C(C)(C)C(C)C(=O)C=C.
What is the InChIKey of (2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate?
The InChIKey is KHZDNNZTCITUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-9-13(19)11(3)17(5,6)15(21)23-16(22)18(7,8)12(4)14(20)10-2/h9-12H,1-2H2,3-8H3.
What are the key properties of (2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate?
(2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate has a molecular weight of 322.40 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3-trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 169221873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).