Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate

C17H32O3 — CID 57509097

IUPACpropyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate
SMILESCCCOC(=O)C(C)(C)OC(C)C1CCCC(C1)(C)C
InChIInChI=1S/C17H32O3/c1-7-11-19-15(18)17(5,6)20-13(2)14-9-8-10-16(3,4)12-14/h13-14H,7-12H2,1-6H3
InChIKeyRFRFKRLUTBNVAN-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.90
Rot. Bonds7

About Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate

Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate (PubChem CID 57509097) has the molecular formula C17H32O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate.

Molecular Properties

Compound NamePropyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate
PubChem CID57509097
Molecular FormulaC17H32O3
Molecular Weight284.40 g/mol
Exact Mass284.24
IUPAC Namepropyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate
SMILESCCCOC(=O)C(C)(C)OC(C)C1CCCC(C1)(C)C
InChIInChI=1S/C17H32O3/c1-7-11-19-15(18)17(5,6)20-13(2)14-9-8-10-16(3,4)12-14/h13-14H,7-12H2,1-6H3
InChIKeyRFRFKRLUTBNVAN-UHFFFAOYSA-N
XLogP4.90
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity320

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate
CID 16063567
2-[1-(3,3-Dimethylcyclohexyl)ethoxy]-2-methylpropyl cyclopropanecarboxylate
CID 12022011
Acetic acid, 2-(1-oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester
CID 21933618
(1S)-1-[(1R)-3,3-Dimethylcyclohexyl]ethyl 2-(1-oxopropoxy)acetate
CID 11357714
1-Propanol, 2-((1R)-1-((1R)-3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate, rel-
CID 18649070
(2-((1R)-1-((1R)-3,3-dimethylcyclohexyl)ethoxy)-2-methyl-propyl) propanoate
CID 71587510
Methoxyacetic acid-2-[1-(3,3-dimethyl-cyclohexyl)-ethoxy]-2-methyl-propyl ester
CID 50996019
[2-[1-(3,3-Dimethylcyclohexyl)ethoxy]-2-oxoethyl] 2-methoxyacetate
CID 67515459
1-(3,3-Dimethylcyclohexyl)ethyl 2-ethoxycarbonyloxyacetate
CID 67515823
2-[1-(3,3-Dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate
CID 142609744
2-[1-(3,3-Dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate
CID 142609756
2-[1-(3,3-Dimethylcyclohexyl)ethoxy]ethyl propanoate
CID 155227675

Frequently Asked Questions

What is the IUPAC name of Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate?
The IUPAC name of Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate (CID 57509097) is propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate.
What is the SMILES notation for Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate?
The canonical SMILES for Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate is CCCOC(=O)C(C)(C)OC(C)C1CCCC(C1)(C)C.
What is the InChIKey of Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate?
The InChIKey is RFRFKRLUTBNVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-7-11-19-15(18)17(5,6)20-13(2)14-9-8-10-16(3,4)12-14/h13-14H,7-12H2,1-6H3.
What are the key properties of Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate?
Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate has a molecular weight of 284.40 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate is sourced from PubChem (CID 57509097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).