[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate

C18H34O6 — CID 94863795

IUPAC[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
SMILESCCCC[C@@H](CC)COC(=O)OOC(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C18H34O6/c1-5-9-11-15(7-3)13-21-17(19)23-24-18(20)22-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/t15-,16+
InChIKeyZACVGCNKGYYQHA-IYBDPMFKSA-N
MW346.46 g/mol
LogP5.64
Rot. Bonds12

About [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate

[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate (PubChem CID 94863795) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate.

Molecular Properties

Compound Name[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
PubChem CID94863795
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
SMILESCCCC[C@@H](CC)COC(=O)OOC(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C18H34O6/c1-5-9-11-15(7-3)13-21-17(19)23-24-18(20)22-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/t15-,16+
InChIKeyZACVGCNKGYYQHA-IYBDPMFKSA-N
XLogP5.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
CID 122553511
ethyl 2-ethylhexyl carbonate
CID 54194012
[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
CID 98090545
2-ethylhexyl pentadecyl carbonate
CID 91693131
2-ethylhexyl 3-methylbutylperoxy carbonate
CID 118456830
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
[ethyl(dimethyl)silyl] 2-ethylhexyl carbonate
CID 155712729
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate
CID 139968242
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate?
The IUPAC name of [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate (CID 94863795) is [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate.
What is the SMILES notation for [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate?
The canonical SMILES for [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate is CCCC[C@@H](CC)COC(=O)OOC(=O)OC[C@@H](CC)CCCC.
What is the InChIKey of [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate?
The InChIKey is ZACVGCNKGYYQHA-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H34O6/c1-5-9-11-15(7-3)13-21-17(19)23-24-18(20)22-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/t15-,16+.
What are the key properties of [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate?
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate has a molecular weight of 346.46 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate is sourced from PubChem (CID 94863795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).