methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate

C14H24O2 — CID 10489349

IUPACmethyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C1C=C(C)CC(C)(C)C1
InChIInChI=1S/C14H24O2/c1-10-7-11(9-13(2,3)8-10)14(4,5)12(15)16-6/h7,11H,8-9H2,1-6H3
InChIKeyIDEIKRXBSNLYQI-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.57
Rot. Bonds2

About methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate

methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate (PubChem CID 10489349) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate
PubChem CID10489349
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namemethyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C1C=C(C)CC(C)(C)C1
InChIInChI=1S/C14H24O2/c1-10-7-11(9-13(2,3)8-10)14(4,5)12(15)16-6/h7,11H,8-9H2,1-6H3
InChIKeyIDEIKRXBSNLYQI-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.57
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 methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate?
The IUPAC name of methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate (CID 10489349) is methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate?
The canonical SMILES for methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate is COC(=O)C(C)(C)C1C=C(C)CC(C)(C)C1.
What is the InChIKey of methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate?
The InChIKey is IDEIKRXBSNLYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10-7-11(9-13(2,3)8-10)14(4,5)12(15)16-6/h7,11H,8-9H2,1-6H3.
What are the key properties of methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate?
methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate has a molecular weight of 224.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate is sourced from PubChem (CID 10489349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).