ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate

C22H40O6 — CID 175751991

IUPACethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CC(C)(C)CCC1C.CCOC(=O)CC1(C)OCCCO1
InChIInChI=1S/C13H24O2.C9H16O4/c1-6-15-11(14)13(5)9-12(3,4)8-7-10(13)2;1-3-11-8(10)7-9(2)12-5-4-6-13-9/h10H,6-9H2,1-5H3;3-7H2,1-2H3
InChIKeyUPKQOGFTNMYHSI-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.49
Rot. Bonds5

About ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate

ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate (PubChem CID 175751991) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate
PubChem CID175751991
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Nameethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CC(C)(C)CCC1C.CCOC(=O)CC1(C)OCCCO1
InChIInChI=1S/C13H24O2.C9H16O4/c1-6-15-11(14)13(5)9-12(3,4)8-7-10(13)2;1-3-11-8(10)7-9(2)12-5-4-6-13-9/h10H,6-9H2,1-5H3;3-7H2,1-2H3
InChIKeyUPKQOGFTNMYHSI-UHFFFAOYSA-N
XLogP4.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(1-amino-3,3-dimethylcyclopentyl)acetate
CID 80699029
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
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CID 14958532
ethyl 8-hydroxy-7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14525142
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl (2S)-2-formyloxane-2-carboxylate
CID 129408231
ethyl 2-(2,4,4-trimethyl-1-piperidin-1-ylcyclopentyl)acetate
CID 106664184
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-(4-aminooxan-4-yl)acetate
CID 79002083
ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate
CID 122224173
ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate
CID 793360

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate (CID 175751991) is ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CC(C)(C)CCC1C.CCOC(=O)CC1(C)OCCCO1.
What is the InChIKey of ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate?
The InChIKey is UPKQOGFTNMYHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C9H16O4/c1-6-15-11(14)13(5)9-12(3,4)8-7-10(13)2;1-3-11-8(10)7-9(2)12-5-4-6-13-9/h10H,6-9H2,1-5H3;3-7H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate?
ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate has a molecular weight of 400.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1,3-dioxan-2-yl)acetate;ethyl 1,2,5,5-tetramethylcyclohexane-1-carboxylate is sourced from PubChem (CID 175751991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).