ethyl 2-(2-tert-butylcyclohexylidene)propanoate

C15H26O2 — CID 104503442

IUPACethyl 2-(2-tert-butylcyclohexylidene)propanoate
SMILESCCOC(=O)C(C)=C1CCCCC1C(C)(C)C
InChIInChI=1S/C15H26O2/c1-6-17-14(16)11(2)12-9-7-8-10-13(12)15(3,4)5/h13H,6-10H2,1-5H3
InChIKeyJAOVIIOJYZNCSB-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds2

About ethyl 2-(2-tert-butylcyclohexylidene)propanoate

ethyl 2-(2-tert-butylcyclohexylidene)propanoate (PubChem CID 104503442) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is ethyl 2-(2-tert-butylcyclohexylidene)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-tert-butylcyclohexylidene)propanoate
PubChem CID104503442
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nameethyl 2-(2-tert-butylcyclohexylidene)propanoate
SMILESCCOC(=O)C(C)=C1CCCCC1C(C)(C)C
InChIInChI=1S/C15H26O2/c1-6-17-14(16)11(2)12-9-7-8-10-13(12)15(3,4)5/h13H,6-10H2,1-5H3
InChIKeyJAOVIIOJYZNCSB-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
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 2-(2-tert-butylcyclohexylidene)propanoate?
The IUPAC name of ethyl 2-(2-tert-butylcyclohexylidene)propanoate (CID 104503442) is ethyl 2-(2-tert-butylcyclohexylidene)propanoate.
What is the SMILES notation for ethyl 2-(2-tert-butylcyclohexylidene)propanoate?
The canonical SMILES for ethyl 2-(2-tert-butylcyclohexylidene)propanoate is CCOC(=O)C(C)=C1CCCCC1C(C)(C)C.
What is the InChIKey of ethyl 2-(2-tert-butylcyclohexylidene)propanoate?
The InChIKey is JAOVIIOJYZNCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-17-14(16)11(2)12-9-7-8-10-13(12)15(3,4)5/h13H,6-10H2,1-5H3.
What are the key properties of ethyl 2-(2-tert-butylcyclohexylidene)propanoate?
ethyl 2-(2-tert-butylcyclohexylidene)propanoate has a molecular weight of 238.37 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-tert-butylcyclohexylidene)propanoate is sourced from PubChem (CID 104503442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).