1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol

C36H70O3 — CID 90841076

IUPAC1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol
SMILESCCCCCCCCC=CCCCCCCCC(O)OC(O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C36H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-38H,3-16,21-34H2,1-2H3
InChIKeyDGCANMHHXIOURA-UHFFFAOYSA-N
MW550.95 g/mol
LogP11.71
Rot. Bonds32

About 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol

1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol (PubChem CID 90841076) has the molecular formula C36H70O3 and a molecular weight of 550.95 g/mol. Its IUPAC name is 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol.

Molecular Properties

Compound Name1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol
PubChem CID90841076
Molecular FormulaC36H70O3
Molecular Weight550.95 g/mol
Exact Mass550.53
IUPAC Name1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol
SMILESCCCCCCCCC=CCCCCCCCC(O)OC(O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C36H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-38H,3-16,21-34H2,1-2H3
InChIKeyDGCANMHHXIOURA-UHFFFAOYSA-N
XLogP11.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.95
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

PPG-10 Oleyl ether
CID 104242
3-[(Z)-octadec-9-enoxy]propan-1-ol
CID 6437034
3-[(E)-octadec-9-enoxy]propan-1-ol
CID 165362603
3,5-Hexadecadiene, 16,16-diethoxy-, (3Z,5Z)-
CID 13194926
10-Undecen-1-ol, 1-(10-undecen-1-yloxy)-
CID 106790
5-Hexadecene, 16,16-diethoxy-, (5Z)-
CID 6438017
3-Tetradecene, 14,14-diethoxy-, (3E)-
CID 6450367
(1s,8e)-1-{[(2s)-1-Hydroxy-3-{[(1s)-1-Hydroxypentadecyl]oxy}propan-2-Yl]oxy}heptadec-8-En-1-Ol
CID 137348090
(1s,8e)-1-{[(2s)-3-Hydroxy-2-{[(1s)-1-Hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-En-1-Ol
CID 137348092
(1s,8e,1'r,8'z)-1,1'-{[(2s)-3-Hydroxypropane-1,2-Diyl]bis(Oxy)}bisoctadec-8-En-1-Ol
CID 137348186
Octadec-9-ene-1,1-diol
CID 57050222
(Z,E)-11,13-Hexadecadienal diethyl acetal
CID 87491154

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol?
The IUPAC name of 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol (CID 90841076) is 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol.
What is the SMILES notation for 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol?
The canonical SMILES for 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol is CCCCCCCCC=CCCCCCCCC(O)OC(O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol?
The InChIKey is DGCANMHHXIOURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-38H,3-16,21-34H2,1-2H3.
What are the key properties of 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol?
1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol has a molecular weight of 550.95 g/mol, XLogP of 11.71, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyoctadec-9-enoxy)octadec-9-en-1-ol is sourced from PubChem (CID 90841076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).