8-oxo-8-(propanoyloxymethoxy)octanoic acid

C12H20O6 — CID 151773737

IUPAC8-oxo-8-(propanoyloxymethoxy)octanoic acid
SMILESCCC(=O)OCOC(=O)CCCCCCC(=O)O
InChIInChI=1S/C12H20O6/c1-2-11(15)17-9-18-12(16)8-6-4-3-5-7-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyRTDFRVOSDDYCLD-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.87
Rot. Bonds10

About 8-oxo-8-(propanoyloxymethoxy)octanoic acid

8-oxo-8-(propanoyloxymethoxy)octanoic acid (PubChem CID 151773737) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 8-oxo-8-(propanoyloxymethoxy)octanoic acid.

Molecular Properties

Compound Name8-oxo-8-(propanoyloxymethoxy)octanoic acid
PubChem CID151773737
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name8-oxo-8-(propanoyloxymethoxy)octanoic acid
SMILESCCC(=O)OCOC(=O)CCCCCCC(=O)O
InChIInChI=1S/C12H20O6/c1-2-11(15)17-9-18-12(16)8-6-4-3-5-7-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyRTDFRVOSDDYCLD-UHFFFAOYSA-N
XLogP1.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

bis(propanoyloxymethyl) heptanedioate
CID 90973893
9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid
CID 87582050
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
CID 118033576
azane;6-(5-carboxypentanoyloxymethoxy)-6-oxohexanoic acid
CID 173386370
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
10-oxo-10-(propanoyloxymethoxy)-9-(propanoyloxymethyl)decanoic acid
CID 87661283
ethyl octanoate;octanoic acid
CID 18625122
decanedioic acid;dibutyl hexanedioate
CID 126582409
16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid
CID 152747526
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442

Frequently Asked Questions

What is the IUPAC name of 8-oxo-8-(propanoyloxymethoxy)octanoic acid?
The IUPAC name of 8-oxo-8-(propanoyloxymethoxy)octanoic acid (CID 151773737) is 8-oxo-8-(propanoyloxymethoxy)octanoic acid.
What is the SMILES notation for 8-oxo-8-(propanoyloxymethoxy)octanoic acid?
The canonical SMILES for 8-oxo-8-(propanoyloxymethoxy)octanoic acid is CCC(=O)OCOC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-oxo-8-(propanoyloxymethoxy)octanoic acid?
The InChIKey is RTDFRVOSDDYCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-2-11(15)17-9-18-12(16)8-6-4-3-5-7-10(13)14/h2-9H2,1H3,(H,13,14).
What are the key properties of 8-oxo-8-(propanoyloxymethoxy)octanoic acid?
8-oxo-8-(propanoyloxymethoxy)octanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-8-(propanoyloxymethoxy)octanoic acid is sourced from PubChem (CID 151773737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).