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

C21H36O3 — CID 10664645

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC/C=C/CCC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(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/h9-10,15,17-20H,4,7-8,11-14H2,1-3,5-6H3/b10-9+/t17-,18+,19-,20?/m1/s1
InChIKeyDTZUNAFCCGINBG-WOHGGXCHSA-N
MW336.52 g/mol
LogP5.31
Rot. Bonds9

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate (PubChem CID 10664645) 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-3-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate
PubChem CID10664645
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-3-enoate
SMILESC=C(C)C(OC/C=C/CCC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(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/h9-10,15,17-20H,4,7-8,11-14H2,1-3,5-6H3/b10-9+/t17-,18+,19-,20?/m1/s1
InChIKeyDTZUNAFCCGINBG-WOHGGXCHSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate
CID 10571843
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(E)-hex-2-enoxy]acetate
CID 10690051
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
[(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
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
CID 2750823
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058

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-3-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate (CID 10664645) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate is C=C(C)C(OC/C=C/CCC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate?
The InChIKey is DTZUNAFCCGINBG-WOHGGXCHSA-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/h9-10,15,17-20H,4,7-8,11-14H2,1-3,5-6H3/b10-9+/t17-,18+,19-,20?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate has a molecular weight of 336.52 g/mol, XLogP of 5.31, 9 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-3-enoate is sourced from PubChem (CID 10664645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).