ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate

C12H20O2 — CID 13087912

IUPACethyl 2-(cyclohexen-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=CCCCC1
InChIInChI=1S/C12H20O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h8H,4-7,9H2,1-3H3
InChIKeyMLDNMOMQWZZDSU-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate

ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate (PubChem CID 13087912) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(cyclohexen-1-yl)-2-methylpropanoate
PubChem CID13087912
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 2-(cyclohexen-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=CCCCC1
InChIInChI=1S/C12H20O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h8H,4-7,9H2,1-3H3
InChIKeyMLDNMOMQWZZDSU-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate (CID 13087912) is ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1=CCCCC1.
What is the InChIKey of ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate?
The InChIKey is MLDNMOMQWZZDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h8H,4-7,9H2,1-3H3.
What are the key properties of ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate?
ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate is sourced from PubChem (CID 13087912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).