methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate

C28H46O4 — CID 10895587

IUPACmethyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)C(CC=O)C(=O)OC
InChIInChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(26(22-23-29)28(30)31-2)32-24-25-19-16-15-17-20-25/h15-17,19-20,23,26-27H,3-14,18,21-22,24H2,1-2H3/t26?,27-/m1/s1
InChIKeyZEYQCXBNUJOGCM-SSYAZFEXSA-N
MW446.67 g/mol
LogP7.43
Rot. Bonds21

About methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate

methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate (PubChem CID 10895587) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate.

Molecular Properties

Compound Namemethyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
PubChem CID10895587
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namemethyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)C(CC=O)C(=O)OC
InChIInChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(26(22-23-29)28(30)31-2)32-24-25-19-16-15-17-20-25/h15-17,19-20,23,26-27H,3-14,18,21-22,24H2,1-2H3/t26?,27-/m1/s1
InChIKeyZEYQCXBNUJOGCM-SSYAZFEXSA-N
XLogP7.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645
N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 18007087
4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate
CID 59108919
3-methoxy-2-phenylmethoxy-N-propyloctadecan-1-amine
CID 54119978
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
benzyl 2-hydroxydecanoate
CID 139390218
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate?
The IUPAC name of methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate (CID 10895587) is methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate.
What is the SMILES notation for methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate?
The canonical SMILES for methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate is CCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)C(CC=O)C(=O)OC.
What is the InChIKey of methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate?
The InChIKey is ZEYQCXBNUJOGCM-SSYAZFEXSA-N. The full InChI is InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(26(22-23-29)28(30)31-2)32-24-25-19-16-15-17-20-25/h15-17,19-20,23,26-27H,3-14,18,21-22,24H2,1-2H3/t26?,27-/m1/s1.
What are the key properties of methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate?
methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate has a molecular weight of 446.67 g/mol, XLogP of 7.43, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate is sourced from PubChem (CID 10895587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).