(7-methyl-2-oxooctyl)phosphonic acid

C9H19O4P — CID 87368556

IUPAC(7-methyl-2-oxooctyl)phosphonic acid
SMILESCC(C)CCCCC(=O)CP(=O)(O)O
InChIInChI=1S/C9H19O4P/c1-8(2)5-3-4-6-9(10)7-14(11,12)13/h8H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyUETHFNKVYDOVSD-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.95
Rot. Bonds7

About (7-methyl-2-oxooctyl)phosphonic acid

(7-methyl-2-oxooctyl)phosphonic acid (PubChem CID 87368556) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is (7-methyl-2-oxooctyl)phosphonic acid.

Molecular Properties

Compound Name(7-methyl-2-oxooctyl)phosphonic acid
PubChem CID87368556
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name(7-methyl-2-oxooctyl)phosphonic acid
SMILESCC(C)CCCCC(=O)CP(=O)(O)O
InChIInChI=1S/C9H19O4P/c1-8(2)5-3-4-6-9(10)7-14(11,12)13/h8H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyUETHFNKVYDOVSD-UHFFFAOYSA-N
XLogP1.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,16-dimethylheptadecan-6-one
CID 158111781
11-methyldodecanoic acid;phosphoric acid
CID 130194142
1-dimethoxyphosphoryl-6-methylheptan-2-one
CID 15223968
35-methylhexatriacontan-18-one
CID 154265958
14-methylpentadecane-2,8-dione
CID 159096890
tris(6-methylheptanoate);terbium(3+)
CID 175061376
11-methyldodecanethioic S-acid
CID 172636050
6-methylheptanoate;rubidium(1+)
CID 88757744
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333
mercury(1+);6-methylheptanoate
CID 175025687
13-methyl-3-oxotetradecanoic acid
CID 171037403
[4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid
CID 88782698

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxooctyl)phosphonic acid?
The IUPAC name of (7-methyl-2-oxooctyl)phosphonic acid (CID 87368556) is (7-methyl-2-oxooctyl)phosphonic acid.
What is the SMILES notation for (7-methyl-2-oxooctyl)phosphonic acid?
The canonical SMILES for (7-methyl-2-oxooctyl)phosphonic acid is CC(C)CCCCC(=O)CP(=O)(O)O.
What is the InChIKey of (7-methyl-2-oxooctyl)phosphonic acid?
The InChIKey is UETHFNKVYDOVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-8(2)5-3-4-6-9(10)7-14(11,12)13/h8H,3-7H2,1-2H3,(H2,11,12,13).
What are the key properties of (7-methyl-2-oxooctyl)phosphonic acid?
(7-methyl-2-oxooctyl)phosphonic acid has a molecular weight of 222.22 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxooctyl)phosphonic acid is sourced from PubChem (CID 87368556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).