[4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate

C28H36O6 — CID 67902829

IUPAC[4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate
SMILESCCCCCCCCCCOc1ccc(C(=O)c2ccc(OC(=O)O[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C28H36O6/c1-2-3-4-5-6-7-8-9-20-31-24-16-12-22(13-17-24)27(29)23-14-18-25(19-15-23)33-28(30)34-26-11-10-21-32-26/h12-19,26H,2-11,20-21H2,1H3/t26-/m1/s1
InChIKeyNVQGLTUXRLYJML-AREMUKBSSA-N
MW468.59 g/mol
LogP7.09
Rot. Bonds14

About [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate

[4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate (PubChem CID 67902829) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate.

Molecular Properties

Compound Name[4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate
PubChem CID67902829
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name[4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate
SMILESCCCCCCCCCCOc1ccc(C(=O)c2ccc(OC(=O)O[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C28H36O6/c1-2-3-4-5-6-7-8-9-20-31-24-16-12-22(13-17-24)27(29)23-14-18-25(19-15-23)33-28(30)34-26-11-10-21-32-26/h12-19,26H,2-11,20-21H2,1H3/t26-/m1/s1
InChIKeyNVQGLTUXRLYJML-AREMUKBSSA-N
XLogP7.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066827
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
CID 17201582
4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid
CID 70198065
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate?
The IUPAC name of [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate (CID 67902829) is [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate.
What is the SMILES notation for [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate?
The canonical SMILES for [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate is CCCCCCCCCCOc1ccc(C(=O)c2ccc(OC(=O)O[C@@H]3CCCO3)cc2)cc1.
What is the InChIKey of [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate?
The InChIKey is NVQGLTUXRLYJML-AREMUKBSSA-N. The full InChI is InChI=1S/C28H36O6/c1-2-3-4-5-6-7-8-9-20-31-24-16-12-22(13-17-24)27(29)23-14-18-25(19-15-23)33-28(30)34-26-11-10-21-32-26/h12-19,26H,2-11,20-21H2,1H3/t26-/m1/s1.
What are the key properties of [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate?
[4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate has a molecular weight of 468.59 g/mol, XLogP of 7.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate is sourced from PubChem (CID 67902829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).