dioctyl carbonate

C34H68O6 — CID 174882674

IUPACdioctyl carbonate
SMILESCCCCCCCCOC(=O)OCCCCCCCC.CCCCCCCCOC(=O)OCCCCCCCC
InChIInChI=1S/2C17H34O3/c2*1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h2*3-16H2,1-2H3
InChIKeyNPSHHTKHNJZPON-UHFFFAOYSA-N
MW572.91 g/mol
LogP11.72
Rot. Bonds28

About dioctyl carbonate

dioctyl carbonate (PubChem CID 174882674) has the molecular formula C34H68O6 and a molecular weight of 572.91 g/mol. Its IUPAC name is dioctyl carbonate.

Molecular Properties

Compound Namedioctyl carbonate
PubChem CID174882674
Molecular FormulaC34H68O6
Molecular Weight572.91 g/mol
Exact Mass572.50
IUPAC Namedioctyl carbonate
SMILESCCCCCCCCOC(=O)OCCCCCCCC.CCCCCCCCOC(=O)OCCCCCCCC
InChIInChI=1S/2C17H34O3/c2*1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h2*3-16H2,1-2H3
InChIKeyNPSHHTKHNJZPON-UHFFFAOYSA-N
XLogP11.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.91
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptyl octyl carbonate
CID 21498015
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
2-hydroxyethyl nonyl carbonate
CID 87512716
hexyl 2-hydroxyethyl carbonate
CID 57493507
hexoxycarbonyl hexyl carbonate
CID 18974231
2-iodoethyl octyl carbonate
CID 15009140

Frequently Asked Questions

What is the IUPAC name of dioctyl carbonate?
The IUPAC name of dioctyl carbonate (CID 174882674) is dioctyl carbonate.
What is the SMILES notation for dioctyl carbonate?
The canonical SMILES for dioctyl carbonate is CCCCCCCCOC(=O)OCCCCCCCC.CCCCCCCCOC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl carbonate?
The InChIKey is NPSHHTKHNJZPON-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H34O3/c2*1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h2*3-16H2,1-2H3.
What are the key properties of dioctyl carbonate?
dioctyl carbonate has a molecular weight of 572.91 g/mol, XLogP of 11.72, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl carbonate is sourced from PubChem (CID 174882674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).