(1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid

C13H26ClO4P — CID 88619805

IUPAC(1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid
SMILESCC(C)C(CCCCC(=O)C(Cl)P(=O)(O)O)C(C)C
InChIInChI=1S/C13H26ClO4P/c1-9(2)11(10(3)4)7-5-6-8-12(15)13(14)19(16,17)18/h9-11,13H,5-8H2,1-4H3,(H2,16,17,18)
InChIKeyVNRRONOTHIRJRQ-UHFFFAOYSA-N
MW312.77 g/mol
LogP3.79
Rot. Bonds9

About (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid

(1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid (PubChem CID 88619805) has the molecular formula C13H26ClO4P and a molecular weight of 312.77 g/mol. Its IUPAC name is (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid.

Molecular Properties

Compound Name(1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid
PubChem CID88619805
Molecular FormulaC13H26ClO4P
Molecular Weight312.77 g/mol
Exact Mass312.13
IUPAC Name(1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid
SMILESCC(C)C(CCCCC(=O)C(Cl)P(=O)(O)O)C(C)C
InChIInChI=1S/C13H26ClO4P/c1-9(2)11(10(3)4)7-5-6-8-12(15)13(14)19(16,17)18/h9-11,13H,5-8H2,1-4H3,(H2,16,17,18)
InChIKeyVNRRONOTHIRJRQ-UHFFFAOYSA-N
XLogP3.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 87908997
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CID 88651520
9-chlorooctadecan-8-one
CID 54543005
11-methyldodecanoic acid;phosphoric acid
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(5-butan-2-yl-6-methyloctyl)phosphonic acid
CID 174825181
2,2,9-trimethyl-8-propan-2-yldecan-4-one
CID 167622752
7-hydroxyoctanoate
CID 20848985
(5-amino-2-oxo-1-phosphonopentyl)phosphonic acid
CID 57264590
2-methyl-3-propan-2-yltetradecane
CID 154298453
2,6-dimethylheptane;2,7-dimethyloctan-3-one
CID 161345057
8-amino-7-(phosphonomethyl)nonanoic acid
CID 100975380

Frequently Asked Questions

What is the IUPAC name of (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid?
The IUPAC name of (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid (CID 88619805) is (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid.
What is the SMILES notation for (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid?
The canonical SMILES for (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid is CC(C)C(CCCCC(=O)C(Cl)P(=O)(O)O)C(C)C.
What is the InChIKey of (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid?
The InChIKey is VNRRONOTHIRJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClO4P/c1-9(2)11(10(3)4)7-5-6-8-12(15)13(14)19(16,17)18/h9-11,13H,5-8H2,1-4H3,(H2,16,17,18).
What are the key properties of (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid?
(1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid has a molecular weight of 312.77 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-8-methyl-2-oxo-7-propan-2-ylnonyl)phosphonic acid is sourced from PubChem (CID 88619805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).