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

C20H36O3 — CID 54172767

IUPACtrans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol
SMILESC[C@H](CCCC=CC=C1C[C@@H](O)C[C@H](O)C1)CCCC(C)(C)O
InChIInChI=1S/C20H36O3/c1-16(10-8-12-20(2,3)23)9-6-4-5-7-11-17-13-18(21)15-19(22)14-17/h5,7,11,16,18-19,21-23H,4,6,8-10,12-15H2,1-3H3/t16-,18-,19-/m1/s1
InChIKeyOWEIAXJBOMOZJN-BHIYHBOVSA-N
MW324.50 g/mol
LogP4.12
Rot. Bonds9

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

trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol (PubChem CID 54172767) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol
PubChem CID54172767
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Nametrans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol
SMILESC[C@H](CCCC=CC=C1C[C@@H](O)C[C@H](O)C1)CCCC(C)(C)O
InChIInChI=1S/C20H36O3/c1-16(10-8-12-20(2,3)23)9-6-4-5-7-11-17-13-18(21)15-19(22)14-17/h5,7,11,16,18-19,21-23H,4,6,8-10,12-15H2,1-3H3/t16-,18-,19-/m1/s1
InChIKeyOWEIAXJBOMOZJN-BHIYHBOVSA-N
XLogP4.12
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.50
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol (CID 54172767) is trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol is C[C@H](CCCC=CC=C1C[C@@H](O)C[C@H](O)C1)CCCC(C)(C)O.
What is the InChIKey of trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol?
The InChIKey is OWEIAXJBOMOZJN-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H36O3/c1-16(10-8-12-20(2,3)23)9-6-4-5-7-11-17-13-18(21)15-19(22)14-17/h5,7,11,16,18-19,21-23H,4,6,8-10,12-15H2,1-3H3/t16-,18-,19-/m1/s1.
What are the key properties of trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol?
trans-(1R,3R)-5-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol has a molecular weight of 324.50 g/mol, XLogP of 4.12, 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-[(7R)-11-hydroxy-7,11-dimethyldodec-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 54172767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).