1-cyclohexylethyl (E)-but-2-enoate

C12H20O2 — CID 6437290

IUPAC1-cyclohexylethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyZNPGEERBEOWCEF-XVNBXDOJSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds3

About 1-cyclohexylethyl (E)-but-2-enoate

1-cyclohexylethyl (E)-but-2-enoate (PubChem CID 6437290) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-cyclohexylethyl (E)-but-2-enoate.

Molecular Properties

Compound Name1-cyclohexylethyl (E)-but-2-enoate
PubChem CID6437290
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-cyclohexylethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyZNPGEERBEOWCEF-XVNBXDOJSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
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 1-cyclohexylethyl (E)-but-2-enoate?
The IUPAC name of 1-cyclohexylethyl (E)-but-2-enoate (CID 6437290) is 1-cyclohexylethyl (E)-but-2-enoate.
What is the SMILES notation for 1-cyclohexylethyl (E)-but-2-enoate?
The canonical SMILES for 1-cyclohexylethyl (E)-but-2-enoate is C/C=C/C(=O)OC(C)C1CCCCC1.
What is the InChIKey of 1-cyclohexylethyl (E)-but-2-enoate?
The InChIKey is ZNPGEERBEOWCEF-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+.
What are the key properties of 1-cyclohexylethyl (E)-but-2-enoate?
1-cyclohexylethyl (E)-but-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethyl (E)-but-2-enoate is sourced from PubChem (CID 6437290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).