methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate

C16H30O4 — CID 15506543

IUPACmethyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate
SMILESCOC(=O)C(C)(O)CCO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C16H30O4/c1-11(2)13-7-6-12(3)10-14(13)20-9-8-16(4,18)15(17)19-5/h11-14,18H,6-10H2,1-5H3/t12-,13+,14-,16?/m0/s1
InChIKeyKTOKTYHKCLLEKQ-OJEWEXDKSA-N
MW286.41 g/mol
LogP2.78
Rot. Bonds6

About methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate

methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate (PubChem CID 15506543) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate
PubChem CID15506543
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namemethyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate
SMILESCOC(=O)C(C)(O)CCO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C16H30O4/c1-11(2)13-7-6-12(3)10-14(13)20-9-8-16(4,18)15(17)19-5/h11-14,18H,6-10H2,1-5H3/t12-,13+,14-,16?/m0/s1
InChIKeyKTOKTYHKCLLEKQ-OJEWEXDKSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxy-2-methylbutanoate
CID 10999687
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 16734861
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate
CID 124768239
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
N-(cyclopropylmethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanamine
CID 62572050
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid
CID 87267060
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate (CID 15506543) is methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate is COC(=O)C(C)(O)CCO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate?
The InChIKey is KTOKTYHKCLLEKQ-OJEWEXDKSA-N. The full InChI is InChI=1S/C16H30O4/c1-11(2)13-7-6-12(3)10-14(13)20-9-8-16(4,18)15(17)19-5/h11-14,18H,6-10H2,1-5H3/t12-,13+,14-,16?/m0/s1.
What are the key properties of methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate?
methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate has a molecular weight of 286.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutanoate is sourced from PubChem (CID 15506543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).