ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate

C12H20O2 — CID 6428758

IUPACethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate
SMILESCCOC(=O)/C=C1\CCCC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-4-14-11(13)8-10-6-5-7-12(2,3)9-10/h8H,4-7,9H2,1-3H3/b10-8+
InChIKeyBKHNGPZOPOPDCJ-CSKARUKUSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds2

About ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate

ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate (PubChem CID 6428758) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate
PubChem CID6428758
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate
SMILESCCOC(=O)/C=C1\CCCC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-4-14-11(13)8-10-6-5-7-12(2,3)9-10/h8H,4-7,9H2,1-3H3/b10-8+
InChIKeyBKHNGPZOPOPDCJ-CSKARUKUSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate?
The IUPAC name of ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate (CID 6428758) is ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate is CCOC(=O)/C=C1\CCCC(C)(C)C1.
What is the InChIKey of ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate?
The InChIKey is BKHNGPZOPOPDCJ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-14-11(13)8-10-6-5-7-12(2,3)9-10/h8H,4-7,9H2,1-3H3/b10-8+.
What are the key properties of ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate?
ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate is sourced from PubChem (CID 6428758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).