diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate

C18H32O4 — CID 22241944

IUPACdiethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate
SMILESCCOC(=O)C(CC1CCCCC1)C(C)(CC)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-5-18(4,17(20)22-7-3)15(16(19)21-6-2)13-14-11-9-8-10-12-14/h14-15H,5-13H2,1-4H3
InChIKeyKHUNNBABXKBKAH-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.12
Rot. Bonds8

About diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate

diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate (PubChem CID 22241944) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate.

Molecular Properties

Compound Namediethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate
PubChem CID22241944
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namediethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate
SMILESCCOC(=O)C(CC1CCCCC1)C(C)(CC)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-5-18(4,17(20)22-7-3)15(16(19)21-6-2)13-14-11-9-8-10-12-14/h14-15H,5-13H2,1-4H3
InChIKeyKHUNNBABXKBKAH-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate
CID 22849150
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride
CID 70060480
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 11368669
ethyl 2-(aminomethyl)-2-(cyclohexylmethyl)butanoate
CID 106487604
[(2S)-1-amino-3-cyclohexylpropan-2-yl]-(2-methylbutan-2-yl)carbamic acid
CID 174639349
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate?
The IUPAC name of diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate (CID 22241944) is diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate.
What is the SMILES notation for diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate?
The canonical SMILES for diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate is CCOC(=O)C(CC1CCCCC1)C(C)(CC)C(=O)OCC.
What is the InChIKey of diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate?
The InChIKey is KHUNNBABXKBKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-18(4,17(20)22-7-3)15(16(19)21-6-2)13-14-11-9-8-10-12-14/h14-15H,5-13H2,1-4H3.
What are the key properties of diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate?
diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate is sourced from PubChem (CID 22241944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).