(2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol

C20H36O2 — CID 14240884

IUPAC(2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol
SMILESCC(C)=CCC/C(C)=C/C[C@H](CO)[C@@](C)(O)CCC=C(C)C
InChIInChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)12-13-19(15-21)20(6,22)14-8-10-17(3)4/h9-10,12,19,21-22H,7-8,11,13-15H2,1-6H3/b18-12+/t19-,20+/m1/s1
InChIKeyOAKVKJQFXGOQPH-FRKBIFFFSA-N
MW308.51 g/mol
LogP5.18
Rot. Bonds10

About (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol

(2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol (PubChem CID 14240884) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol
PubChem CID14240884
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol
SMILESCC(C)=CCC/C(C)=C/C[C@H](CO)[C@@](C)(O)CCC=C(C)C
InChIInChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)12-13-19(15-21)20(6,22)14-8-10-17(3)4/h9-10,12,19,21-22H,7-8,11,13-15H2,1-6H3/b18-12+/t19-,20+/m1/s1
InChIKeyOAKVKJQFXGOQPH-FRKBIFFFSA-N
XLogP5.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol?
The IUPAC name of (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol (CID 14240884) is (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol.
What is the SMILES notation for (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol?
The canonical SMILES for (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol is CC(C)=CCC/C(C)=C/C[C@H](CO)[C@@](C)(O)CCC=C(C)C.
What is the InChIKey of (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol?
The InChIKey is OAKVKJQFXGOQPH-FRKBIFFFSA-N. The full InChI is InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)12-13-19(15-21)20(6,22)14-8-10-17(3)4/h9-10,12,19,21-22H,7-8,11,13-15H2,1-6H3/b18-12+/t19-,20+/m1/s1.
What are the key properties of (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol?
(2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol has a molecular weight of 308.51 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol is sourced from PubChem (CID 14240884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).