[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate

C20H36O3 — CID 59091385

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)(O)CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C20H36O3/c1-14(2)8-7-11-20(6,22)13-19(21)23-18-12-16(5)9-10-17(18)15(3)4/h8,15-18,22H,7,9-13H2,1-6H3/t16-,17+,18-,20?/m0/s1
InChIKeyHTFOALGFQSGWQG-JTUYAUNFSA-N
MW324.51 g/mol
LogP4.88
Rot. Bonds7

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate (PubChem CID 59091385) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate
PubChem CID59091385
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)(O)CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C20H36O3/c1-14(2)8-7-11-20(6,22)13-19(21)23-18-12-16(5)9-10-17(18)15(3)4/h8,15-18,22H,7,9-13H2,1-6H3/t16-,17+,18-,20?/m0/s1
InChIKeyHTFOALGFQSGWQG-JTUYAUNFSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate (CID 59091385) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate is CC(C)=CCCC(C)(O)CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate?
The InChIKey is HTFOALGFQSGWQG-JTUYAUNFSA-N. The full InChI is InChI=1S/C20H36O3/c1-14(2)8-7-11-20(6,22)13-19(21)23-18-12-16(5)9-10-17(18)15(3)4/h8,15-18,22H,7,9-13H2,1-6H3/t16-,17+,18-,20?/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate has a molecular weight of 324.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 59091385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).