ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate

C12H20O3 — CID 102436097

IUPACethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@@H](C)CC=O
InChIInChI=1S/C12H20O3/c1-4-15-12(14)11(3)7-5-6-10(2)8-9-13/h7,9-10H,4-6,8H2,1-3H3/b11-7+/t10-/m1/s1
InChIKeyUKQUOGZFZJDBHY-UEUZTHOGSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds7

About ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate

ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate (PubChem CID 102436097) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate
PubChem CID102436097
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@@H](C)CC=O
InChIInChI=1S/C12H20O3/c1-4-15-12(14)11(3)7-5-6-10(2)8-9-13/h7,9-10H,4-6,8H2,1-3H3/b11-7+/t10-/m1/s1
InChIKeyUKQUOGZFZJDBHY-UEUZTHOGSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate?
The IUPAC name of ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate (CID 102436097) is ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate.
What is the SMILES notation for ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate?
The canonical SMILES for ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate is CCOC(=O)/C(C)=C/CC[C@@H](C)CC=O.
What is the InChIKey of ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate?
The InChIKey is UKQUOGZFZJDBHY-UEUZTHOGSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-12(14)11(3)7-5-6-10(2)8-9-13/h7,9-10H,4-6,8H2,1-3H3/b11-7+/t10-/m1/s1.
What are the key properties of ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate?
ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6R)-2,6-dimethyl-8-oxooct-2-enoate is sourced from PubChem (CID 102436097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).