ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate

C16H28O2 — CID 86188965

IUPACethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate
SMILESCCOC(=O)C(C)=C1CCC(C(C)(C)CC)CC1
InChIInChI=1S/C16H28O2/c1-6-16(4,5)14-10-8-13(9-11-14)12(3)15(17)18-7-2/h14H,6-11H2,1-5H3/b13-12-
InChIKeyZGNLAUIUWRMBHV-SEYXRHQNSA-N
MW252.40 g/mol
LogP4.49
Rot. Bonds4

About ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate

ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate (PubChem CID 86188965) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate
PubChem CID86188965
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate
SMILESCCOC(=O)C(C)=C1CCC(C(C)(C)CC)CC1
InChIInChI=1S/C16H28O2/c1-6-16(4,5)14-10-8-13(9-11-14)12(3)15(17)18-7-2/h14H,6-11H2,1-5H3/b13-12-
InChIKeyZGNLAUIUWRMBHV-SEYXRHQNSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.49
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-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate?
The IUPAC name of ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate (CID 86188965) is ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate.
What is the SMILES notation for ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate?
The canonical SMILES for ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate is CCOC(=O)C(C)=C1CCC(C(C)(C)CC)CC1.
What is the InChIKey of ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate?
The InChIKey is ZGNLAUIUWRMBHV-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-16(4,5)14-10-8-13(9-11-14)12(3)15(17)18-7-2/h14H,6-11H2,1-5H3/b13-12-.
What are the key properties of ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate?
ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate has a molecular weight of 252.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate is sourced from PubChem (CID 86188965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).