[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate

C17H26O3 — CID 10880432

IUPAC[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
SMILESCCCCCC[C@@H](C)OC(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C17H26O3/c1-4-5-6-8-11-14(2)19-17(18)20-15(3)16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyJFOFNSUKZNKYBS-CABCVRRESA-N
MW278.39 g/mol
LogP5.26
Rot. Bonds8

About [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate

[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate (PubChem CID 10880432) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
PubChem CID10880432
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
SMILESCCCCCC[C@@H](C)OC(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C17H26O3/c1-4-5-6-8-11-14(2)19-17(18)20-15(3)16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyJFOFNSUKZNKYBS-CABCVRRESA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl 2-methyloctanoate
CID 121241177
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenylethyl 2-butyloctanoate
CID 129279140
1-decan-2-yloxyethylbenzene
CID 102455455
bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate
CID 18944409
bis(3-phenyldecyl) carbonate
CID 67180027
heptadecan-2-yl hydrogen carbonate
CID 87300493
octan-2-yl 2-phenylselanylpropanoate
CID 615469
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
1-chloroethyl 1-phenylethyl carbonate
CID 119090813
1-phenyloctyl propyl carbonate
CID 67180869
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate?
The IUPAC name of [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate (CID 10880432) is [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate.
What is the SMILES notation for [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate?
The canonical SMILES for [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate is CCCCCC[C@@H](C)OC(=O)O[C@@H](C)c1ccccc1.
What is the InChIKey of [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate?
The InChIKey is JFOFNSUKZNKYBS-CABCVRRESA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-6-8-11-14(2)19-17(18)20-15(3)16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate?
[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate has a molecular weight of 278.39 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate is sourced from PubChem (CID 10880432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).