phosphoroso 2,2-diethylpentanoate

C9H17O3P — CID 175130857

IUPACphosphoroso 2,2-diethylpentanoate
SMILESCCCC(CC)(CC)C(=O)OP=O
InChIInChI=1S/C9H17O3P/c1-4-7-9(5-2,6-3)8(10)12-13-11/h4-7H2,1-3H3
InChIKeyMVQGVGIDVGLTJV-UHFFFAOYSA-N
MW204.21 g/mol
LogP3.34
Rot. Bonds6

About phosphoroso 2,2-diethylpentanoate

phosphoroso 2,2-diethylpentanoate (PubChem CID 175130857) has the molecular formula C9H17O3P and a molecular weight of 204.21 g/mol. Its IUPAC name is phosphoroso 2,2-diethylpentanoate.

Molecular Properties

Compound Namephosphoroso 2,2-diethylpentanoate
PubChem CID175130857
Molecular FormulaC9H17O3P
Molecular Weight204.21 g/mol
Exact Mass204.09
IUPAC Namephosphoroso 2,2-diethylpentanoate
SMILESCCCC(CC)(CC)C(=O)OP=O
InChIInChI=1S/C9H17O3P/c1-4-7-9(5-2,6-3)8(10)12-13-11/h4-7H2,1-3H3
InChIKeyMVQGVGIDVGLTJV-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

silyl 2-ethyl-2-propylpentanoate
CID 173274588
2-ethyl-2-propylpentanamide
CID 10352144
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
dihydroxy(oxo)phosphanium;phosphanyl 2,2-dipropylpentanoate
CID 174865469
methyl (2S)-2-ethyl-2-propylpent-4-enoate
CID 642266
azane;propyl 2,2-dipropylpentanoate
CID 87112478
3-ethyl-3-nitrosohexane
CID 18330731
methyl 5-amino-2,2-diethylpentanoate
CID 18784900
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329
2-(2-ethoxyethoxymethyl)-2-ethylpentanoic acid
CID 90299737
3,3-diethylhex-1-en-2-ylsilane
CID 175192453

Frequently Asked Questions

What is the IUPAC name of phosphoroso 2,2-diethylpentanoate?
The IUPAC name of phosphoroso 2,2-diethylpentanoate (CID 175130857) is phosphoroso 2,2-diethylpentanoate.
What is the SMILES notation for phosphoroso 2,2-diethylpentanoate?
The canonical SMILES for phosphoroso 2,2-diethylpentanoate is CCCC(CC)(CC)C(=O)OP=O.
What is the InChIKey of phosphoroso 2,2-diethylpentanoate?
The InChIKey is MVQGVGIDVGLTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O3P/c1-4-7-9(5-2,6-3)8(10)12-13-11/h4-7H2,1-3H3.
What are the key properties of phosphoroso 2,2-diethylpentanoate?
phosphoroso 2,2-diethylpentanoate has a molecular weight of 204.21 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoroso 2,2-diethylpentanoate is sourced from PubChem (CID 175130857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).