(2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate

C13H22O2 — CID 88684050

IUPAC(2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate
SMILESCCC1=C(C)CCC(C)(C)C1COC=O
InChIInChI=1S/C13H22O2/c1-5-11-10(2)6-7-13(3,4)12(11)8-15-9-14/h9,12H,5-8H2,1-4H3
InChIKeyDCJXYXKJTHXCJC-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds4

About (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate

(2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate (PubChem CID 88684050) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate.

Molecular Properties

Compound Name(2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate
PubChem CID88684050
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate
SMILESCCC1=C(C)CCC(C)(C)C1COC=O
InChIInChI=1S/C13H22O2/c1-5-11-10(2)6-7-13(3,4)12(11)8-15-9-14/h9,12H,5-8H2,1-4H3
InChIKeyDCJXYXKJTHXCJC-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate?
The IUPAC name of (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate (CID 88684050) is (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate.
What is the SMILES notation for (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate?
The canonical SMILES for (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate is CCC1=C(C)CCC(C)(C)C1COC=O.
What is the InChIKey of (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate?
The InChIKey is DCJXYXKJTHXCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-11-10(2)6-7-13(3,4)12(11)8-15-9-14/h9,12H,5-8H2,1-4H3.
What are the key properties of (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate?
(2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3,6,6-trimethylcyclohex-2-en-1-yl)methyl formate is sourced from PubChem (CID 88684050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).