(2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate

C12H20O3 — CID 70560014

IUPAC(2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate
SMILESCCC1=CCCC(C)(C)C1OC(=O)OC
InChIInChI=1S/C12H20O3/c1-5-9-7-6-8-12(2,3)10(9)15-11(13)14-4/h7,10H,5-6,8H2,1-4H3
InChIKeyGRKDICHXTRHQLC-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.29
Rot. Bonds2

About (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate

(2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate (PubChem CID 70560014) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate.

Molecular Properties

Compound Name(2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate
PubChem CID70560014
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate
SMILESCCC1=CCCC(C)(C)C1OC(=O)OC
InChIInChI=1S/C12H20O3/c1-5-9-7-6-8-12(2,3)10(9)15-11(13)14-4/h7,10H,5-6,8H2,1-4H3
InChIKeyGRKDICHXTRHQLC-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate?
The IUPAC name of (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate (CID 70560014) is (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate.
What is the SMILES notation for (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate?
The canonical SMILES for (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate is CCC1=CCCC(C)(C)C1OC(=O)OC.
What is the InChIKey of (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate?
The InChIKey is GRKDICHXTRHQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-9-7-6-8-12(2,3)10(9)15-11(13)14-4/h7,10H,5-6,8H2,1-4H3.
What are the key properties of (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate?
(2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate has a molecular weight of 212.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) methyl carbonate is sourced from PubChem (CID 70560014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).