methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate

C14H21O5P — CID 171426087

IUPACmethyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate
SMILESCCOP(=O)(Oc1ccccc1C(=O)OC)C(C)(C)C
InChIInChI=1S/C14H21O5P/c1-6-18-20(16,14(2,3)4)19-12-10-8-7-9-11(12)13(15)17-5/h7-10H,6H2,1-5H3
InChIKeyKCTIHXXDOIKBKD-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.88
Rot. Bonds5

About methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate

methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate (PubChem CID 171426087) has the molecular formula C14H21O5P and a molecular weight of 300.29 g/mol. Its IUPAC name is methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate
PubChem CID171426087
Molecular FormulaC14H21O5P
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate
SMILESCCOP(=O)(Oc1ccccc1C(=O)OC)C(C)(C)C
InChIInChI=1S/C14H21O5P/c1-6-18-20(16,14(2,3)4)19-12-10-8-7-9-11(12)13(15)17-5/h7-10H,6H2,1-5H3
InChIKeyKCTIHXXDOIKBKD-UHFFFAOYSA-N
XLogP3.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-methoxybenzoate
CID 178037044
(2-ethoxycarbonylphenoxy)-N-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid
CID 69000483
diethoxyphosphorylmethyl 2-methoxybenzoate
CID 57457787
ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate
CID 171064290
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-butanoyloxybenzoate
CID 836876
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
diethoxyphosphoryl-(2-methoxyphenyl)methanone
CID 23657325
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate
CID 171380461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate?
The IUPAC name of methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate (CID 171426087) is methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate.
What is the SMILES notation for methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate?
The canonical SMILES for methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate is CCOP(=O)(Oc1ccccc1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate?
The InChIKey is KCTIHXXDOIKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O5P/c1-6-18-20(16,14(2,3)4)19-12-10-8-7-9-11(12)13(15)17-5/h7-10H,6H2,1-5H3.
What are the key properties of methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate?
methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate has a molecular weight of 300.29 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate is sourced from PubChem (CID 171426087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).