1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol

C30H62O5 — CID 87462950

IUPAC1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)COC(COCCCCCCCC)COCCCCCCCC
InChIInChI=1S/C30H62O5/c1-4-7-10-13-16-19-22-32-25-29(31)26-35-30(27-33-23-20-17-14-11-8-5-2)28-34-24-21-18-15-12-9-6-3/h29-31H,4-28H2,1-3H3
InChIKeyJUISVMAPLQUFEM-UHFFFAOYSA-N
MW502.82 g/mol
LogP7.86
Rot. Bonds30

About 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol

1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol (PubChem CID 87462950) has the molecular formula C30H62O5 and a molecular weight of 502.82 g/mol. Its IUPAC name is 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol.

Molecular Properties

Compound Name1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
PubChem CID87462950
Molecular FormulaC30H62O5
Molecular Weight502.82 g/mol
Exact Mass502.46
IUPAC Name1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)COC(COCCCCCCCC)COCCCCCCCC
InChIInChI=1S/C30H62O5/c1-4-7-10-13-16-19-22-32-25-29(31)26-35-30(27-33-23-20-17-14-11-8-5-2)28-34-24-21-18-15-12-9-6-3/h29-31H,4-28H2,1-3H3
InChIKeyJUISVMAPLQUFEM-UHFFFAOYSA-N
XLogP7.86
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468
1-octadecoxyicosan-2-ol
CID 88758338
1-fluoro-3-nonoxypropan-2-ol
CID 139708466

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol?
The IUPAC name of 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol (CID 87462950) is 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol.
What is the SMILES notation for 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol?
The canonical SMILES for 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol is CCCCCCCCOCC(O)COC(COCCCCCCCC)COCCCCCCCC.
What is the InChIKey of 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol?
The InChIKey is JUISVMAPLQUFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O5/c1-4-7-10-13-16-19-22-32-25-29(31)26-35-30(27-33-23-20-17-14-11-8-5-2)28-34-24-21-18-15-12-9-6-3/h29-31H,4-28H2,1-3H3.
What are the key properties of 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol?
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol has a molecular weight of 502.82 g/mol, XLogP of 7.86, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol is sourced from PubChem (CID 87462950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).