[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate

C21H38O4 — CID 10736876

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate
SMILESCCC/C=C\COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)(C)O
InChIInChI=1S/C21H38O4/c1-7-8-9-10-13-24-19(21(5,6)23)20(22)25-18-14-16(4)11-12-17(18)15(2)3/h9-10,15-19,23H,7-8,11-14H2,1-6H3/b10-9-/t16-,17+,18-,19?/m1/s1
InChIKeyXHSVPUDHRIJLLM-DOKQNUFTSA-N
MW354.53 g/mol
LogP4.50
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate (PubChem CID 10736876) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate
PubChem CID10736876
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate
SMILESCCC/C=C\COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)(C)O
InChIInChI=1S/C21H38O4/c1-7-8-9-10-13-24-19(21(5,6)23)20(22)25-18-14-16(4)11-12-17(18)15(2)3/h9-10,15-19,23H,7-8,11-14H2,1-6H3/b10-9-/t16-,17+,18-,19?/m1/s1
InChIKeyXHSVPUDHRIJLLM-DOKQNUFTSA-N
XLogP4.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(E)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate
CID 10641877
[(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-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate
CID 10691219
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10735627
(2R)-2-[4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid
CID 53739194
2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid
CID 54428680
1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
CID 60128448
2-[(Z)-4-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]-2-methylpropanoic acid
CID 67903523
(2R)-2-[(Z)-4-[(1S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]propanoic acid
CID 67903546
1-O-ethyl 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
CID 69486279
1-O-ethyl 4-O-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
CID 69999705

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate (CID 10736876) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate is CCC/C=C\COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)(C)O.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate?
The InChIKey is XHSVPUDHRIJLLM-DOKQNUFTSA-N. The full InChI is InChI=1S/C21H38O4/c1-7-8-9-10-13-24-19(21(5,6)23)20(22)25-18-14-16(4)11-12-17(18)15(2)3/h9-10,15-19,23H,7-8,11-14H2,1-6H3/b10-9-/t16-,17+,18-,19?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate has a molecular weight of 354.53 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 10736876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).