(2R)-1-octadeca-9,12-dienoxyundecan-2-ol

C29H56O2 — CID 123987134

IUPAC(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCOC[C@H](O)CCCCCCCCC
InChIInChI=1S/C29H56O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-31-28-29(30)26-24-22-20-10-8-6-4-2/h11-12,14-15,29-30H,3-10,13,16-28H2,1-2H3/t29-/m1/s1
InChIKeyDFYUUHUCCDDMOB-GDLZYMKVSA-N
MW436.77 g/mol
LogP9.32
Rot. Bonds25

About (2R)-1-octadeca-9,12-dienoxyundecan-2-ol

(2R)-1-octadeca-9,12-dienoxyundecan-2-ol (PubChem CID 123987134) has the molecular formula C29H56O2 and a molecular weight of 436.77 g/mol. Its IUPAC name is (2R)-1-octadeca-9,12-dienoxyundecan-2-ol.

Molecular Properties

Compound Name(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
PubChem CID123987134
Molecular FormulaC29H56O2
Molecular Weight436.77 g/mol
Exact Mass436.43
IUPAC Name(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCOC[C@H](O)CCCCCCCCC
InChIInChI=1S/C29H56O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-31-28-29(30)26-24-22-20-10-8-6-4-2/h11-12,14-15,29-30H,3-10,13,16-28H2,1-2H3/t29-/m1/s1
InChIKeyDFYUUHUCCDDMOB-GDLZYMKVSA-N
XLogP9.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
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CID 123185025

Frequently Asked Questions

What is the IUPAC name of (2R)-1-octadeca-9,12-dienoxyundecan-2-ol?
The IUPAC name of (2R)-1-octadeca-9,12-dienoxyundecan-2-ol (CID 123987134) is (2R)-1-octadeca-9,12-dienoxyundecan-2-ol.
What is the SMILES notation for (2R)-1-octadeca-9,12-dienoxyundecan-2-ol?
The canonical SMILES for (2R)-1-octadeca-9,12-dienoxyundecan-2-ol is CCCCCC=CCC=CCCCCCCCCOC[C@H](O)CCCCCCCCC.
What is the InChIKey of (2R)-1-octadeca-9,12-dienoxyundecan-2-ol?
The InChIKey is DFYUUHUCCDDMOB-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H56O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-31-28-29(30)26-24-22-20-10-8-6-4-2/h11-12,14-15,29-30H,3-10,13,16-28H2,1-2H3/t29-/m1/s1.
What are the key properties of (2R)-1-octadeca-9,12-dienoxyundecan-2-ol?
(2R)-1-octadeca-9,12-dienoxyundecan-2-ol has a molecular weight of 436.77 g/mol, XLogP of 9.32, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-octadeca-9,12-dienoxyundecan-2-ol is sourced from PubChem (CID 123987134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).