phosphono 7,7-dimethyloctanoate

C10H21O5P — CID 87552057

IUPACphosphono 7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCCC(=O)OP(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-10(2,3)8-6-4-5-7-9(11)15-16(12,13)14/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyCQVCWQGDRAHLLF-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.62
Rot. Bonds6

About phosphono 7,7-dimethyloctanoate

phosphono 7,7-dimethyloctanoate (PubChem CID 87552057) has the molecular formula C10H21O5P and a molecular weight of 252.25 g/mol. Its IUPAC name is phosphono 7,7-dimethyloctanoate.

Molecular Properties

Compound Namephosphono 7,7-dimethyloctanoate
PubChem CID87552057
Molecular FormulaC10H21O5P
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Namephosphono 7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCCC(=O)OP(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-10(2,3)8-6-4-5-7-9(11)15-16(12,13)14/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyCQVCWQGDRAHLLF-UHFFFAOYSA-N
XLogP2.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
bromo 6,6-dimethylheptanoate
CID 174457902
potassium;hydride;phosphono decanoate
CID 173362975
trisodium;hydride;phosphono octadecanoate
CID 175375815
amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833
ethene;phosphono octadecanoate;hydrate
CID 175287151
methyl 6,6-dimethylheptanoate
CID 20777196
[9,9-dimethyldecanoyloxy(dimethyl)stannyl] 9,9-dimethyldecanoate
CID 140559199
phosphono 6-acetamidohexanoate
CID 87087647
6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate
CID 59391824
phosphono 4-hydroxybutanoate
CID 141302386

Frequently Asked Questions

What is the IUPAC name of phosphono 7,7-dimethyloctanoate?
The IUPAC name of phosphono 7,7-dimethyloctanoate (CID 87552057) is phosphono 7,7-dimethyloctanoate.
What is the SMILES notation for phosphono 7,7-dimethyloctanoate?
The canonical SMILES for phosphono 7,7-dimethyloctanoate is CC(C)(C)CCCCCC(=O)OP(=O)(O)O.
What is the InChIKey of phosphono 7,7-dimethyloctanoate?
The InChIKey is CQVCWQGDRAHLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P/c1-10(2,3)8-6-4-5-7-9(11)15-16(12,13)14/h4-8H2,1-3H3,(H2,12,13,14).
What are the key properties of phosphono 7,7-dimethyloctanoate?
phosphono 7,7-dimethyloctanoate has a molecular weight of 252.25 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 7,7-dimethyloctanoate is sourced from PubChem (CID 87552057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).