[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate

C28H52O3 — CID 67921315

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C28H52O3/c1-5-6-7-14-17-25(29)18-15-12-10-8-9-11-13-16-19-28(30)31-27-22-24(4)20-21-26(27)23(2)3/h12,15,23-27,29H,5-11,13-14,16-22H2,1-4H3/b15-12-/t24-,25-,26+,27-/m1/s1
InChIKeyNVMUIBLIHPPGJV-BCWDRBFHSA-N
MW436.72 g/mol
LogP8.00
Rot. Bonds17

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 67921315) has the molecular formula C28H52O3 and a molecular weight of 436.72 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID67921315
Molecular FormulaC28H52O3
Molecular Weight436.72 g/mol
Exact Mass436.39
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C28H52O3/c1-5-6-7-14-17-25(29)18-15-12-10-8-9-11-13-16-19-28(30)31-27-22-24(4)20-21-26(27)23(2)3/h12,15,23-27,29H,5-11,13-14,16-22H2,1-4H3/b15-12-/t24-,25-,26+,27-/m1/s1
InChIKeyNVMUIBLIHPPGJV-BCWDRBFHSA-N
XLogP8.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 175059476
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate (CID 67921315) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=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] (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is NVMUIBLIHPPGJV-BCWDRBFHSA-N. The full InChI is InChI=1S/C28H52O3/c1-5-6-7-14-17-25(29)18-15-12-10-8-9-11-13-16-19-28(30)31-27-22-24(4)20-21-26(27)23(2)3/h12,15,23-27,29H,5-11,13-14,16-22H2,1-4H3/b15-12-/t24-,25-,26+,27-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 436.72 g/mol, XLogP of 8.00, 17 rotatable bonds, 1 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] (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 67921315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).