ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate

C10H16O3 — CID 135020657

IUPACethyl (E)-4,4-dimethyl-5-oxohex-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)C(C)=O
InChIInChI=1S/C10H16O3/c1-5-13-9(12)6-7-10(3,4)8(2)11/h6-7H,5H2,1-4H3/b7-6+
InChIKeyUSNHAOPHYACSRS-VOTSOKGWSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds4

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

ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate (PubChem CID 135020657) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4-dimethyl-5-oxohex-2-enoate
PubChem CID135020657
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (E)-4,4-dimethyl-5-oxohex-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)C(C)=O
InChIInChI=1S/C10H16O3/c1-5-13-9(12)6-7-10(3,4)8(2)11/h6-7H,5H2,1-4H3/b7-6+
InChIKeyUSNHAOPHYACSRS-VOTSOKGWSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Z-3-Hexenyl tiglate
CID 5352469
Ethyl (E)-6-Acetyloxy-5,5-methyl-2-hexenoate
CID 5468052
Hex-2-enyl 2-methylbut-2-enoate
CID 527119
ethyl (E)-4-cyclopropyl-4-oxobut-2-enoate
CID 155555215
[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate
CID 15139932
(3,7-Dimethyl-4-oxoocta-2,6-dienyl) acetate
CID 85631836
[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate
CID 162817340
(2S)-4-methyl-2-(2-methylbut-3-en-2-yl)-2H-furan-5-one
CID 162904108
Ethyl 5-methylhex-2-enoate
CID 6436900
4-Oxo-2-hexenoic acid, ethyl ester
CID 5371543
methyl (E)-5,5-dimethyl-4-oxohex-2-enoate
CID 12064839

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate?
The IUPAC name of ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate (CID 135020657) is ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate.
What is the SMILES notation for ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate?
The canonical SMILES for ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate is CCOC(=O)/C=C/C(C)(C)C(C)=O.
What is the InChIKey of ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate?
The InChIKey is USNHAOPHYACSRS-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-13-9(12)6-7-10(3,4)8(2)11/h6-7H,5H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate?
ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate is sourced from PubChem (CID 135020657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).