ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate

C13H22O2 — CID 14942087

IUPACethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate
SMILESCCOC(=O)CC1(C)C=CCC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-5-15-11(14)9-13(4)8-6-7-12(2,3)10-13/h6,8H,5,7,9-10H2,1-4H3
InChIKeyFZIGNQVLROMCPU-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds3

About ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate

ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate (PubChem CID 14942087) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate
PubChem CID14942087
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate
SMILESCCOC(=O)CC1(C)C=CCC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-5-15-11(14)9-13(4)8-6-7-12(2,3)10-13/h6,8H,5,7,9-10H2,1-4H3
InChIKeyFZIGNQVLROMCPU-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
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-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate?
The IUPAC name of ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate (CID 14942087) is ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate.
What is the SMILES notation for ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate?
The canonical SMILES for ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate is CCOC(=O)CC1(C)C=CCC(C)(C)C1.
What is the InChIKey of ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate?
The InChIKey is FZIGNQVLROMCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-11(14)9-13(4)8-6-7-12(2,3)10-13/h6,8H,5,7,9-10H2,1-4H3.
What are the key properties of ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate?
ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,5,5-trimethylcyclohex-2-en-1-yl)acetate is sourced from PubChem (CID 14942087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).