(5,5-dimethyl-2-oxoheptyl)phosphonic acid

C9H19O4P — CID 88650115

IUPAC(5,5-dimethyl-2-oxoheptyl)phosphonic acid
SMILESCCC(C)(C)CCC(=O)CP(=O)(O)O
InChIInChI=1S/C9H19O4P/c1-4-9(2,3)6-5-8(10)7-14(11,12)13/h4-7H2,1-3H3,(H2,11,12,13)
InChIKeyNDZYWVZMTDICKZ-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.95
Rot. Bonds6

About (5,5-dimethyl-2-oxoheptyl)phosphonic acid

(5,5-dimethyl-2-oxoheptyl)phosphonic acid (PubChem CID 88650115) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxoheptyl)phosphonic acid.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxoheptyl)phosphonic acid
PubChem CID88650115
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name(5,5-dimethyl-2-oxoheptyl)phosphonic acid
SMILESCCC(C)(C)CCC(=O)CP(=O)(O)O
InChIInChI=1S/C9H19O4P/c1-4-9(2,3)6-5-8(10)7-14(11,12)13/h4-7H2,1-3H3,(H2,11,12,13)
InChIKeyNDZYWVZMTDICKZ-UHFFFAOYSA-N
XLogP1.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxoheptyl)phosphonic acid?
The IUPAC name of (5,5-dimethyl-2-oxoheptyl)phosphonic acid (CID 88650115) is (5,5-dimethyl-2-oxoheptyl)phosphonic acid.
What is the SMILES notation for (5,5-dimethyl-2-oxoheptyl)phosphonic acid?
The canonical SMILES for (5,5-dimethyl-2-oxoheptyl)phosphonic acid is CCC(C)(C)CCC(=O)CP(=O)(O)O.
What is the InChIKey of (5,5-dimethyl-2-oxoheptyl)phosphonic acid?
The InChIKey is NDZYWVZMTDICKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-4-9(2,3)6-5-8(10)7-14(11,12)13/h4-7H2,1-3H3,(H2,11,12,13).
What are the key properties of (5,5-dimethyl-2-oxoheptyl)phosphonic acid?
(5,5-dimethyl-2-oxoheptyl)phosphonic acid has a molecular weight of 222.22 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxoheptyl)phosphonic acid is sourced from PubChem (CID 88650115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).