2,3-dihydroxypropoxycarbonyl octyl carbonate

C13H24O7 — CID 88669928

IUPAC2,3-dihydroxypropoxycarbonyl octyl carbonate
SMILESCCCCCCCCOC(=O)OC(=O)OCC(O)CO
InChIInChI=1S/C13H24O7/c1-2-3-4-5-6-7-8-18-12(16)20-13(17)19-10-11(15)9-14/h11,14-15H,2-10H2,1H3
InChIKeyCIPHOQSVYZBEEU-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.99
Rot. Bonds10

About 2,3-dihydroxypropoxycarbonyl octyl carbonate

2,3-dihydroxypropoxycarbonyl octyl carbonate (PubChem CID 88669928) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2,3-dihydroxypropoxycarbonyl octyl carbonate.

Molecular Properties

Compound Name2,3-dihydroxypropoxycarbonyl octyl carbonate
PubChem CID88669928
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name2,3-dihydroxypropoxycarbonyl octyl carbonate
SMILESCCCCCCCCOC(=O)OC(=O)OCC(O)CO
InChIInChI=1S/C13H24O7/c1-2-3-4-5-6-7-8-18-12(16)20-13(17)19-10-11(15)9-14/h11,14-15H,2-10H2,1H3
InChIKeyCIPHOQSVYZBEEU-UHFFFAOYSA-N
XLogP1.99
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

decyl 2,3-dihydroxypropyl carbonate
CID 11265856
hexoxycarbonyl hexyl carbonate
CID 18974231
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
carboxy hexoxycarbonyl carbonate
CID 174914086
2,3-dihydroxypropyl 3-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 139598041

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropoxycarbonyl octyl carbonate?
The IUPAC name of 2,3-dihydroxypropoxycarbonyl octyl carbonate (CID 88669928) is 2,3-dihydroxypropoxycarbonyl octyl carbonate.
What is the SMILES notation for 2,3-dihydroxypropoxycarbonyl octyl carbonate?
The canonical SMILES for 2,3-dihydroxypropoxycarbonyl octyl carbonate is CCCCCCCCOC(=O)OC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropoxycarbonyl octyl carbonate?
The InChIKey is CIPHOQSVYZBEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7/c1-2-3-4-5-6-7-8-18-12(16)20-13(17)19-10-11(15)9-14/h11,14-15H,2-10H2,1H3.
What are the key properties of 2,3-dihydroxypropoxycarbonyl octyl carbonate?
2,3-dihydroxypropoxycarbonyl octyl carbonate has a molecular weight of 292.33 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropoxycarbonyl octyl carbonate is sourced from PubChem (CID 88669928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).