(19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione

C46H82O3 — CID 54519754

IUPAC(19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C[C@H](COCc1ccccc1)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-45(47)40-44(42-49-41-43-36-32-31-33-37-43)46(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,44H,3-30,34-35,38-42H2,1-2H3/t44-/m1/s1
InChIKeyYOYFQGWINJWEQV-USYZEHPZSA-N
MW683.16 g/mol
LogP14.87
Rot. Bonds39

About (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione

(19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione (PubChem CID 54519754) has the molecular formula C46H82O3 and a molecular weight of 683.16 g/mol. Its IUPAC name is (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione.

Molecular Properties

Compound Name(19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione
PubChem CID54519754
Molecular FormulaC46H82O3
Molecular Weight683.16 g/mol
Exact Mass682.63
IUPAC Name(19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C[C@H](COCc1ccccc1)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-45(47)40-44(42-49-41-43-36-32-31-33-37-43)46(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,44H,3-30,34-35,38-42H2,1-2H3/t44-/m1/s1
InChIKeyYOYFQGWINJWEQV-USYZEHPZSA-N
XLogP14.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.16
LogP ≤ 514.87
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

5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
CID 161194537
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
(2R)-4-oxo-2-phenylmethoxydecanal
CID 102575981
S-[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl] decanethioate
CID 10247460
benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
CID 72773184
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705
(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
CID 46856229
1-phenylheptadecan-2-one
CID 12920609
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
1-phenylmethoxy-1-tritiohexan-2-one
CID 157434845
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione?
The IUPAC name of (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione (CID 54519754) is (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione.
What is the SMILES notation for (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione?
The canonical SMILES for (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione is CCCCCCCCCCCCCCCCCC(=O)C[C@H](COCc1ccccc1)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione?
The InChIKey is YOYFQGWINJWEQV-USYZEHPZSA-N. The full InChI is InChI=1S/C46H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-45(47)40-44(42-49-41-43-36-32-31-33-37-43)46(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,44H,3-30,34-35,38-42H2,1-2H3/t44-/m1/s1.
What are the key properties of (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione?
(19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione has a molecular weight of 683.16 g/mol, XLogP of 14.87, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione is sourced from PubChem (CID 54519754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).