trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol

C21H36O3 — CID 15981401

IUPACtrans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C/CCC[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C21H36O3/c1-16(11-9-13-21(3,4)24)10-7-5-6-8-12-18-14-19(22)17(2)20(23)15-18/h6,8,12,16,19-20,22-24H,2,5,7,9-11,13-15H2,1,3-4H3/b8-6+/t16-,19-,20-/m1/s1
InChIKeyLUSMPDMKQNFYAA-VTGVEZJUSA-N
MW336.52 g/mol
LogP4.29
Rot. Bonds9

About trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 15981401) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID15981401
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nametrans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C/CCC[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C21H36O3/c1-16(11-9-13-21(3,4)24)10-7-5-6-8-12-18-14-19(22)17(2)20(23)15-18/h6,8,12,16,19-20,22-24H,2,5,7,9-11,13-15H2,1,3-4H3/b8-6+/t16-,19-,20-/m1/s1
InChIKeyLUSMPDMKQNFYAA-VTGVEZJUSA-N
XLogP4.29
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol (CID 15981401) is trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C/CCC[C@@H](C)CCCC(C)(C)O)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is LUSMPDMKQNFYAA-VTGVEZJUSA-N. The full InChI is InChI=1S/C21H36O3/c1-16(11-9-13-21(3,4)24)10-7-5-6-8-12-18-14-19(22)17(2)20(23)15-18/h6,8,12,16,19-20,22-24H,2,5,7,9-11,13-15H2,1,3-4H3/b8-6+/t16-,19-,20-/m1/s1.
What are the key properties of trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol?
trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 336.52 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(E,7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 15981401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).