2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid

C16H21O6P — CID 144906587

IUPAC2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid
SMILESCCC(C)(PC)C(=O)OCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H21O6P/c1-4-16(2,23-3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-8,23H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyDKRVWBUKQHSVML-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.56
Rot. Bonds8

About 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid

2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid (PubChem CID 144906587) has the molecular formula C16H21O6P and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid
PubChem CID144906587
Molecular FormulaC16H21O6P
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid
SMILESCCC(C)(PC)C(=O)OCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H21O6P/c1-4-16(2,23-3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-8,23H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyDKRVWBUKQHSVML-UHFFFAOYSA-N
XLogP2.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
CID 54547139
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
CID 162518500
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-butoxycarbonylbenzoic acid;phenol
CID 159812371
2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid
CID 150151301

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid (CID 144906587) is 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid is CCC(C)(PC)C(=O)OCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid?
The InChIKey is DKRVWBUKQHSVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21O6P/c1-4-16(2,23-3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-8,23H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid?
2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid has a molecular weight of 340.31 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid is sourced from PubChem (CID 144906587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).