(2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol

C11H18O2 — CID 156581216

IUPAC(2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol
SMILESC/C=C/C=C/C[C@](O)(/C=C/C)CO
InChIInChI=1S/C11H18O2/c1-3-5-6-7-9-11(13,10-12)8-4-2/h3-8,12-13H,9-10H2,1-2H3/b5-3+,7-6+,8-4+/t11-/m1/s1
InChIKeyOXRRGRAFJNBWTL-OKMSJDARSA-N
MW182.26 g/mol
LogP1.81
Rot. Bonds5

About (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol

(2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol (PubChem CID 156581216) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol.

Molecular Properties

Compound Name(2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol
PubChem CID156581216
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol
SMILESC/C=C/C=C/C[C@](O)(/C=C/C)CO
InChIInChI=1S/C11H18O2/c1-3-5-6-7-9-11(13,10-12)8-4-2/h3-8,12-13H,9-10H2,1-2H3/b5-3+,7-6+,8-4+/t11-/m1/s1
InChIKeyOXRRGRAFJNBWTL-OKMSJDARSA-N
XLogP1.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol?
The IUPAC name of (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol (CID 156581216) is (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol.
What is the SMILES notation for (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol?
The canonical SMILES for (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol is C/C=C/C=C/C[C@](O)(/C=C/C)CO.
What is the InChIKey of (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol?
The InChIKey is OXRRGRAFJNBWTL-OKMSJDARSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-5-6-7-9-11(13,10-12)8-4-2/h3-8,12-13H,9-10H2,1-2H3/b5-3+,7-6+,8-4+/t11-/m1/s1.
What are the key properties of (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol?
(2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol has a molecular weight of 182.26 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol is sourced from PubChem (CID 156581216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).