[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate

C14H26O2 — CID 90138995

IUPAC[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C[C@@H](C)CCC1C(C)C
InChIInChI=1S/C14H26O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h9-13H,6-8H2,1-5H3/t11-,12?,13-/m0/s1
InChIKeyCSZKNSMAMITXAD-RXTYADHFSA-N
MW226.36 g/mol
LogP3.65
Rot. Bonds3

About [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate

[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate (PubChem CID 90138995) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
PubChem CID90138995
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C[C@@H](C)CCC1C(C)C
InChIInChI=1S/C14H26O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h9-13H,6-8H2,1-5H3/t11-,12?,13-/m0/s1
InChIKeyCSZKNSMAMITXAD-RXTYADHFSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 69102775
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
CID 126504136
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
(5-methyl-2-propan-2-ylcyclohexyl) 5-amino-2-methylpentanoate
CID 104686009

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate?
The IUPAC name of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate (CID 90138995) is [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate?
The canonical SMILES for [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1C[C@@H](C)CCC1C(C)C.
What is the InChIKey of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate?
The InChIKey is CSZKNSMAMITXAD-RXTYADHFSA-N. The full InChI is InChI=1S/C14H26O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h9-13H,6-8H2,1-5H3/t11-,12?,13-/m0/s1.
What are the key properties of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate?
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate has a molecular weight of 226.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate is sourced from PubChem (CID 90138995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).