ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate

C15H29NO2 — CID 81315503

IUPACethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate
SMILESCCOC(=O)CC1(N(C)C)CCC(C)(C)CC1C
InChIInChI=1S/C15H29NO2/c1-7-18-13(17)11-15(16(5)6)9-8-14(3,4)10-12(15)2/h12H,7-11H2,1-6H3
InChIKeyBKSMARZTSRRSRL-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.09
Rot. Bonds4

About ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate

ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate (PubChem CID 81315503) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate
PubChem CID81315503
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nameethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate
SMILESCCOC(=O)CC1(N(C)C)CCC(C)(C)CC1C
InChIInChI=1S/C15H29NO2/c1-7-18-13(17)11-15(16(5)6)9-8-14(3,4)10-12(15)2/h12H,7-11H2,1-6H3
InChIKeyBKSMARZTSRRSRL-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate
CID 81315036
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
CID 81305417
ethyl 2-(1-amino-3,3-dimethylcyclopentyl)acetate
CID 80699029
ethyl 2-[3-cyclopropyl-1-(dimethylamino)cyclohexyl]acetate
CID 64624874
ethyl 2-(2,4,4-trimethyl-1-piperidin-1-ylcyclopentyl)acetate
CID 106664184
ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 81320996
ethyl 2-[4,4-dimethyl-1-(methylamino)cyclohexyl]acetate
CID 65236678
ethyl 2-(2,4,4-trimethyl-1-morpholin-4-ylcyclopentyl)acetate
CID 106664180
ethyl 2-[1-(diethylamino)-2-ethylcyclohexyl]acetate
CID 64541600
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
1-(aminomethyl)-N,N-dibutyl-2,4,4-trimethylcyclohexan-1-amine
CID 81321456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate (CID 81315503) is ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate is CCOC(=O)CC1(N(C)C)CCC(C)(C)CC1C.
What is the InChIKey of ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate?
The InChIKey is BKSMARZTSRRSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-7-18-13(17)11-15(16(5)6)9-8-14(3,4)10-12(15)2/h12H,7-11H2,1-6H3.
What are the key properties of ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate?
ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate has a molecular weight of 255.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate is sourced from PubChem (CID 81315503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).