methyl 2,4,5-trimethylcyclohexane-1-carboxylate

C11H20O2 — CID 91694922

IUPACmethyl 2,4,5-trimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C)C(C)CC1C
InChIInChI=1S/C11H20O2/c1-7-5-9(3)10(6-8(7)2)11(12)13-4/h7-10H,5-6H2,1-4H3
InChIKeyCSQTVVJFTRTBBX-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.48
Rot. Bonds1

About methyl 2,4,5-trimethylcyclohexane-1-carboxylate

methyl 2,4,5-trimethylcyclohexane-1-carboxylate (PubChem CID 91694922) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl 2,4,5-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4,5-trimethylcyclohexane-1-carboxylate
PubChem CID91694922
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namemethyl 2,4,5-trimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C)C(C)CC1C
InChIInChI=1S/C11H20O2/c1-7-5-9(3)10(6-8(7)2)11(12)13-4/h7-10H,5-6H2,1-4H3
InChIKeyCSQTVVJFTRTBBX-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4,5-trimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2,4,5-trimethylcyclohexane-1-carboxylate (CID 91694922) is methyl 2,4,5-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,4,5-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,4,5-trimethylcyclohexane-1-carboxylate is COC(=O)C1CC(C)C(C)CC1C.
What is the InChIKey of methyl 2,4,5-trimethylcyclohexane-1-carboxylate?
The InChIKey is CSQTVVJFTRTBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-7-5-9(3)10(6-8(7)2)11(12)13-4/h7-10H,5-6H2,1-4H3.
What are the key properties of methyl 2,4,5-trimethylcyclohexane-1-carboxylate?
methyl 2,4,5-trimethylcyclohexane-1-carboxylate has a molecular weight of 184.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,5-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 91694922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).