[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate

C14H28O4 — CID 98090545

IUPAC[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
SMILESCCCC[C@H](CC)COC(=O)OOC(C)(C)CC
InChIInChI=1S/C14H28O4/c1-6-9-10-12(7-2)11-16-13(15)17-18-14(4,5)8-3/h12H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyHTCRKQHJUYBQTK-LBPRGKRZSA-N
MW260.37 g/mol
LogP4.48
Rot. Bonds9

About [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate

[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate (PubChem CID 98090545) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate.

Molecular Properties

Compound Name[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
PubChem CID98090545
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
SMILESCCCC[C@H](CC)COC(=O)OOC(C)(C)CC
InChIInChI=1S/C14H28O4/c1-6-9-10-12(7-2)11-16-13(15)17-18-14(4,5)8-3/h12H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyHTCRKQHJUYBQTK-LBPRGKRZSA-N
XLogP4.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate
CID 139968242
bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
CID 160953382
ethyl 2-ethylhexyl carbonate
CID 54194012
2-ethylpentyl 2-methylbutan-2-yl carbonate
CID 139479516
butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
CID 122553511
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate?
The IUPAC name of [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate (CID 98090545) is [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate.
What is the SMILES notation for [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate?
The canonical SMILES for [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate is CCCC[C@H](CC)COC(=O)OOC(C)(C)CC.
What is the InChIKey of [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate?
The InChIKey is HTCRKQHJUYBQTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28O4/c1-6-9-10-12(7-2)11-16-13(15)17-18-14(4,5)8-3/h12H,6-11H2,1-5H3/t12-/m0/s1.
What are the key properties of [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate?
[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate has a molecular weight of 260.37 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate is sourced from PubChem (CID 98090545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).