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

C16H22O5 — CID 170693311

IUPAC(2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(CC)C(=O)OC(=O)C(CC)CC(=O)C=C
InChIInChI=1S/C16H22O5/c1-5-11(9-13(17)7-3)15(19)21-16(20)12(6-2)10-14(18)8-4/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyGAGUXTCDISTYBG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds10

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

(2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate (PubChem CID 170693311) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate
PubChem CID170693311
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(CC)C(=O)OC(=O)C(CC)CC(=O)C=C
InChIInChI=1S/C16H22O5/c1-5-11(9-13(17)7-3)15(19)21-16(20)12(6-2)10-14(18)8-4/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyGAGUXTCDISTYBG-UHFFFAOYSA-N
XLogP2.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
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 2-(2-oxopropyl)pent-4-enoate
CID 58725295
4-Oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate
CID 129179255
2-Prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate
CID 169221771
(3-Oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate
CID 169221784
(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
(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-Butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate
CID 170693298

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate?
The IUPAC name of (2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate (CID 170693311) is (2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate.
What is the SMILES notation for (2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate?
The canonical SMILES for (2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate is C=CC(=O)CC(CC)C(=O)OC(=O)C(CC)CC(=O)C=C.
What is the InChIKey of (2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate?
The InChIKey is GAGUXTCDISTYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-11(9-13(17)7-3)15(19)21-16(20)12(6-2)10-14(18)8-4/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of (2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate?
(2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate has a molecular weight of 294.35 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-oxohex-5-enoyl) 2-ethyl-4-oxohex-5-enoate is sourced from PubChem (CID 170693311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).