1-nonoxynonane;propane-1,2,3-triol

C21H46O4 — CID 87147936

IUPAC1-nonoxynonane;propane-1,2,3-triol
SMILESCCCCCCCCCOCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C18H38O.C3H8O3/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;4-1-3(6)2-5/h3-18H2,1-2H3;3-6H,1-2H2
InChIKeyISNHQHMGRFNVDE-UHFFFAOYSA-N
MW362.60 g/mol
LogP4.84
Rot. Bonds18

About 1-nonoxynonane;propane-1,2,3-triol

1-nonoxynonane;propane-1,2,3-triol (PubChem CID 87147936) has the molecular formula C21H46O4 and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-nonoxynonane;propane-1,2,3-triol.

Molecular Properties

Compound Name1-nonoxynonane;propane-1,2,3-triol
PubChem CID87147936
Molecular FormulaC21H46O4
Molecular Weight362.60 g/mol
Exact Mass362.34
IUPAC Name1-nonoxynonane;propane-1,2,3-triol
SMILESCCCCCCCCCOCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C18H38O.C3H8O3/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;4-1-3(6)2-5/h3-18H2,1-2H3;3-6H,1-2H2
InChIKeyISNHQHMGRFNVDE-UHFFFAOYSA-N
XLogP4.84
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191

Frequently Asked Questions

What is the IUPAC name of 1-nonoxynonane;propane-1,2,3-triol?
The IUPAC name of 1-nonoxynonane;propane-1,2,3-triol (CID 87147936) is 1-nonoxynonane;propane-1,2,3-triol.
What is the SMILES notation for 1-nonoxynonane;propane-1,2,3-triol?
The canonical SMILES for 1-nonoxynonane;propane-1,2,3-triol is CCCCCCCCCOCCCCCCCCC.OCC(O)CO.
What is the InChIKey of 1-nonoxynonane;propane-1,2,3-triol?
The InChIKey is ISNHQHMGRFNVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C3H8O3/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;4-1-3(6)2-5/h3-18H2,1-2H3;3-6H,1-2H2.
What are the key properties of 1-nonoxynonane;propane-1,2,3-triol?
1-nonoxynonane;propane-1,2,3-triol has a molecular weight of 362.60 g/mol, XLogP of 4.84, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonoxynonane;propane-1,2,3-triol is sourced from PubChem (CID 87147936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).