[(2R)-octan-2-yl] 4-phenylmethoxybenzoate

C22H28O3 — CID 139762634

IUPAC[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H28O3/c1-3-4-5-7-10-18(2)25-22(23)20-13-15-21(16-14-20)24-17-19-11-8-6-9-12-19/h6,8-9,11-16,18H,3-5,7,10,17H2,1-2H3/t18-/m1/s1
InChIKeyUXZXZHOYLIFWGP-GOSISDBHSA-N
MW340.46 g/mol
LogP5.78
Rot. Bonds10

About [(2R)-octan-2-yl] 4-phenylmethoxybenzoate

[(2R)-octan-2-yl] 4-phenylmethoxybenzoate (PubChem CID 139762634) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
PubChem CID139762634
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H28O3/c1-3-4-5-7-10-18(2)25-22(23)20-13-15-21(16-14-20)24-17-19-11-8-6-9-12-19/h6,8-9,11-16,18H,3-5,7,10,17H2,1-2H3/t18-/m1/s1
InChIKeyUXZXZHOYLIFWGP-GOSISDBHSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.78
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

[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
CID 20641236
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate
CID 139696533
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 139788473
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
CID 139665002
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 4-phenylmethoxybenzoate?
The IUPAC name of [(2R)-octan-2-yl] 4-phenylmethoxybenzoate (CID 139762634) is [(2R)-octan-2-yl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-phenylmethoxybenzoate?
The canonical SMILES for [(2R)-octan-2-yl] 4-phenylmethoxybenzoate is CCCCCC[C@@H](C)OC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-octan-2-yl] 4-phenylmethoxybenzoate?
The InChIKey is UXZXZHOYLIFWGP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-4-5-7-10-18(2)25-22(23)20-13-15-21(16-14-20)24-17-19-11-8-6-9-12-19/h6,8-9,11-16,18H,3-5,7,10,17H2,1-2H3/t18-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-phenylmethoxybenzoate?
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate has a molecular weight of 340.46 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 139762634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).