[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate

C21H36O3 — CID 10735628

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
SMILESCCC/C=C/COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)=C(C)C
InChIInChI=1S/C21H36O3/c1-7-8-9-10-13-23-20(16(4)5)21(22)24-19-14-17(6)11-12-18(19)15(2)3/h9-10,15,17-19H,7-8,11-14H2,1-6H3/b10-9+/t17-,18+,19-/m1/s1
InChIKeyFENPXQSVVLBGQC-LGQRHUESSA-N
MW336.52 g/mol
LogP5.66
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate (PubChem CID 10735628) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
PubChem CID10735628
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
SMILESCCC/C=C/COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)=C(C)C
InChIInChI=1S/C21H36O3/c1-7-8-9-10-13-23-20(16(4)5)21(22)24-19-14-17(6)11-12-18(19)15(2)3/h9-10,15,17-19H,7-8,11-14H2,1-6H3/b10-9+/t17-,18+,19-/m1/s1
InChIKeyFENPXQSVVLBGQC-LGQRHUESSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-2-enoate
CID 10544870
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-hex-2-enoxy]acetate
CID 10594844
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate
CID 10594845
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10664645
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(E)-hex-2-enoxy]acetate
CID 10690051
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10735627
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(Z)-hex-2-enoxy]acetate
CID 10761170
(-)-Menthyl (e)-hex-2-enoate
CID 13465302
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-hex-2-enoate
CID 13465303
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate
CID 15426172
6-Menthoxyacetyloxymethyl-4-pyrone
CID 129853264
3-Hydroxy-6-menthoxyacetyloxymethyl-4-pyrone
CID 129856897

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate (CID 10735628) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate is CCC/C=C/COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)=C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate?
The InChIKey is FENPXQSVVLBGQC-LGQRHUESSA-N. The full InChI is InChI=1S/C21H36O3/c1-7-8-9-10-13-23-20(16(4)5)21(22)24-19-14-17(6)11-12-18(19)15(2)3/h9-10,15,17-19H,7-8,11-14H2,1-6H3/b10-9+/t17-,18+,19-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate has a molecular weight of 336.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate is sourced from PubChem (CID 10735628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).