1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane

C45H102O12 — CID 174343776

IUPAC1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
SMILESCCCCCCCCCOCCCCCCCCC.CCCCCCOCCCCCC.CCCOCCC.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C18H38O.C12H26O.C6H14O.3C3H8O3/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-6-4-2;3*4-1-3(6)2-5/h3-18H2,1-2H3;3-12H2,1-2H3;3-6H2,1-2H3;3*3-6H,1-2H2
InChIKeyBXTIMHFIZSAVEH-UHFFFAOYSA-N
MW835.30 g/mol
LogP7.49
Rot. Bonds36

About 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane

1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane (PubChem CID 174343776) has the molecular formula C45H102O12 and a molecular weight of 835.30 g/mol. Its IUPAC name is 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane.

Molecular Properties

Compound Name1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
PubChem CID174343776
Molecular FormulaC45H102O12
Molecular Weight835.30 g/mol
Exact Mass834.74
IUPAC Name1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
SMILESCCCCCCCCCOCCCCCCCCC.CCCCCCOCCCCCC.CCCOCCC.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C18H38O.C12H26O.C6H14O.3C3H8O3/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-6-4-2;3*4-1-3(6)2-5/h3-18H2,1-2H3;3-12H2,1-2H3;3-6H2,1-2H3;3*3-6H,1-2H2
InChIKeyBXTIMHFIZSAVEH-UHFFFAOYSA-N
XLogP7.49
TPSA209.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500835.30
LogP ≤ 57.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
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
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242

Frequently Asked Questions

What is the IUPAC name of 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane?
The IUPAC name of 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane (CID 174343776) is 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane.
What is the SMILES notation for 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane?
The canonical SMILES for 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane is CCCCCCCCCOCCCCCCCCC.CCCCCCOCCCCCC.CCCOCCC.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane?
The InChIKey is BXTIMHFIZSAVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C12H26O.C6H14O.3C3H8O3/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-6-4-2;3*4-1-3(6)2-5/h3-18H2,1-2H3;3-12H2,1-2H3;3-6H2,1-2H3;3*3-6H,1-2H2.
What are the key properties of 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane?
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane has a molecular weight of 835.30 g/mol, XLogP of 7.49, 36 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane is sourced from PubChem (CID 174343776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).