butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate

C28H52O12 — CID 122553511

IUPACbutan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
SMILESCCC(C)OC(=O)OOC(=O)OC(C)CC.CCCCC(CC)COC(=O)OOC(=O)OCC(CC)CCCC
InChIInChI=1S/C18H34O6.C10H18O6/c1-5-9-11-15(7-3)13-21-17(19)23-24-18(20)22-14-16(8-4)12-10-6-2;1-5-7(3)13-9(11)15-16-10(12)14-8(4)6-2/h15-16H,5-14H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyOWWJJBTYJQCTQH-UHFFFAOYSA-N
MW580.71 g/mol
LogP8.45
Rot. Bonds16

About butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate

butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate (PubChem CID 122553511) has the molecular formula C28H52O12 and a molecular weight of 580.71 g/mol. Its IUPAC name is butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate.

Molecular Properties

Compound Namebutan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
PubChem CID122553511
Molecular FormulaC28H52O12
Molecular Weight580.71 g/mol
Exact Mass580.35
IUPAC Namebutan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
SMILESCCC(C)OC(=O)OOC(=O)OC(C)CC.CCCCC(CC)COC(=O)OOC(=O)OCC(CC)CCCC
InChIInChI=1S/C18H34O6.C10H18O6/c1-5-9-11-15(7-3)13-21-17(19)23-24-18(20)22-14-16(8-4)12-10-6-2;1-5-7(3)13-9(11)15-16-10(12)14-8(4)6-2/h15-16H,5-14H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyOWWJJBTYJQCTQH-UHFFFAOYSA-N
XLogP8.45
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
ethyl 2-ethylhexyl carbonate
CID 54194012
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
2-ethylhexyl 3-methylbutylperoxy carbonate
CID 118456830
[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
CID 98090545
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl pentadecyl carbonate
CID 91693131
butan-2-yl butan-2-ylperoxycarbonyloxy carbonate
CID 171636508
2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate
CID 59502807
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
[ethyl(dimethyl)silyl] 2-ethylhexyl carbonate
CID 155712729

Frequently Asked Questions

What is the IUPAC name of butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate?
The IUPAC name of butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate (CID 122553511) is butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate.
What is the SMILES notation for butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate?
The canonical SMILES for butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate is CCC(C)OC(=O)OOC(=O)OC(C)CC.CCCCC(CC)COC(=O)OOC(=O)OCC(CC)CCCC.
What is the InChIKey of butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate?
The InChIKey is OWWJJBTYJQCTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6.C10H18O6/c1-5-9-11-15(7-3)13-21-17(19)23-24-18(20)22-14-16(8-4)12-10-6-2;1-5-7(3)13-9(11)15-16-10(12)14-8(4)6-2/h15-16H,5-14H2,1-4H3;7-8H,5-6H2,1-4H3.
What are the key properties of butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate?
butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate has a molecular weight of 580.71 g/mol, XLogP of 8.45, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate is sourced from PubChem (CID 122553511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).