[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate

C17H32O4 — CID 50996019

IUPAC[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C17H32O4/c1-13(14-8-7-9-16(2,3)10-14)21-17(4,5)12-20-15(18)11-19-6/h13-14H,7-12H2,1-6H3
InChIKeyQRMIMOONEMNNFI-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.58
Rot. Bonds7

About [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate

[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate (PubChem CID 50996019) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate
PubChem CID50996019
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C17H32O4/c1-13(14-8-7-9-16(2,3)10-14)21-17(4,5)12-20-15(18)11-19-6/h13-14H,7-12H2,1-6H3
InChIKeyQRMIMOONEMNNFI-UHFFFAOYSA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate?
The IUPAC name of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate (CID 50996019) is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate.
What is the SMILES notation for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate?
The canonical SMILES for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate is COCC(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1.
What is the InChIKey of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate?
The InChIKey is QRMIMOONEMNNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-13(14-8-7-9-16(2,3)10-14)21-17(4,5)12-20-15(18)11-19-6/h13-14H,7-12H2,1-6H3.
What are the key properties of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate?
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate has a molecular weight of 300.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methoxyacetate is sourced from PubChem (CID 50996019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).