ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate

C16H28O5 — CID 134393955

IUPACethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)C(COC(=O)C(C)(C)CC)C1
InChIInChI=1S/C16H28O5/c1-5-16(3,4)15(19)21-10-12-9-11(7-8-13(12)17)14(18)20-6-2/h11-13,17H,5-10H2,1-4H3
InChIKeySXIGGNDMPFPHLG-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.31
Rot. Bonds6

About ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate

ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate (PubChem CID 134393955) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID134393955
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Nameethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)C(COC(=O)C(C)(C)CC)C1
InChIInChI=1S/C16H28O5/c1-5-16(3,4)15(19)21-10-12-9-11(7-8-13(12)17)14(18)20-6-2/h11-13,17H,5-10H2,1-4H3
InChIKeySXIGGNDMPFPHLG-UHFFFAOYSA-N
XLogP2.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
CID 172915911
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
CID 129167727
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate (CID 134393955) is ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)C(COC(=O)C(C)(C)CC)C1.
What is the InChIKey of ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is SXIGGNDMPFPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-5-16(3,4)15(19)21-10-12-9-11(7-8-13(12)17)14(18)20-6-2/h11-13,17H,5-10H2,1-4H3.
What are the key properties of ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate?
ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 300.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 134393955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).