8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid

C33H44O8 — CID 68807133

IUPAC8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid
SMILESO=C(O)CCCCCCC(Cc1ccccc1)C(=O)OCOC(=O)C(CCCCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C33H44O8/c34-30(35)21-13-3-1-11-19-28(23-26-15-7-5-8-16-26)32(38)40-25-41-33(39)29(24-27-17-9-6-10-18-27)20-12-2-4-14-22-31(36)37/h5-10,15-18,28-29H,1-4,11-14,19-25H2,(H,34,35)(H,36,37)
InChIKeySXFOXNNVWOCIAK-UHFFFAOYSA-N
MW568.71 g/mol
LogP6.60
Rot. Bonds22

About 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid

8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid (PubChem CID 68807133) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid.

Molecular Properties

Compound Name8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid
PubChem CID68807133
Molecular FormulaC33H44O8
Molecular Weight568.71 g/mol
Exact Mass568.30
IUPAC Name8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid
SMILESO=C(O)CCCCCCC(Cc1ccccc1)C(=O)OCOC(=O)C(CCCCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C33H44O8/c34-30(35)21-13-3-1-11-19-28(23-26-15-7-5-8-16-26)32(38)40-25-41-33(39)29(24-27-17-9-6-10-18-27)20-12-2-4-14-22-31(36)37/h5-10,15-18,28-29H,1-4,11-14,19-25H2,(H,34,35)(H,36,37)
InChIKeySXFOXNNVWOCIAK-UHFFFAOYSA-N
XLogP6.60
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid
CID 69026786
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
10-(benzoyloxymethoxy)-9-(benzoyloxymethyl)-10-oxodecanoic acid
CID 69022993
2-benzylheptanediamide
CID 154384370
2-methyldecyl 2-benzyloctanoate
CID 138503923
2-methylpropyl 2-benzylicosanoate
CID 70480410
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
CID 90108351
benzyl 2-decyldodecanoate
CID 129279401
12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid
CID 87662176
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
2-benzyldodecanoic acid
CID 14250629

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid?
The IUPAC name of 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid (CID 68807133) is 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid.
What is the SMILES notation for 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid?
The canonical SMILES for 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid is O=C(O)CCCCCCC(Cc1ccccc1)C(=O)OCOC(=O)C(CCCCCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid?
The InChIKey is SXFOXNNVWOCIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O8/c34-30(35)21-13-3-1-11-19-28(23-26-15-7-5-8-16-26)32(38)40-25-41-33(39)29(24-27-17-9-6-10-18-27)20-12-2-4-14-22-31(36)37/h5-10,15-18,28-29H,1-4,11-14,19-25H2,(H,34,35)(H,36,37).
What are the key properties of 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid?
8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid has a molecular weight of 568.71 g/mol, XLogP of 6.60, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid is sourced from PubChem (CID 68807133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).