2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)

C27H58O8 — CID 19926009

IUPAC2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCCOCC1CO1.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C21H42O2.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21;2*4-1-3(6)2-5/h21H,2-20H2,1H3;2*3-6H,1-2H2
InChIKeyAPUZUSTZWSGFHU-UHFFFAOYSA-N
MW510.75 g/mol
LogP3.33
Rot. Bonds23

About 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)

2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol) (PubChem CID 19926009) has the molecular formula C27H58O8 and a molecular weight of 510.75 g/mol. Its IUPAC name is 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol).

Molecular Properties

Compound Name2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
PubChem CID19926009
Molecular FormulaC27H58O8
Molecular Weight510.75 g/mol
Exact Mass510.41
IUPAC Name2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCCOCC1CO1.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C21H42O2.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21;2*4-1-3(6)2-5/h21H,2-20H2,1H3;2*3-6H,1-2H2
InChIKeyAPUZUSTZWSGFHU-UHFFFAOYSA-N
XLogP3.33
TPSA143.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.75
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(pentoxymethyl)oxirane
CID 160890113
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 71327488
2-[2-(2-tetradecoxyethoxy)ethoxymethyl]oxirane
CID 86199119
2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol
CID 174940930
2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
CID 158034991
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944

Frequently Asked Questions

What is the IUPAC name of 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)?
The IUPAC name of 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol) (CID 19926009) is 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol).
What is the SMILES notation for 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)?
The canonical SMILES for 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol) is CCCCCCCCCCCCCCCCCCOCC1CO1.OCC(O)CO.OCC(O)CO.
What is the InChIKey of 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)?
The InChIKey is APUZUSTZWSGFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21;2*4-1-3(6)2-5/h21H,2-20H2,1H3;2*3-6H,1-2H2.
What are the key properties of 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)?
2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol) has a molecular weight of 510.75 g/mol, XLogP of 3.33, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol) is sourced from PubChem (CID 19926009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).