methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate

C14H21O6P — CID 59560466

IUPACmethyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate
SMILESCCOC(COc1cc(OP)cc(C(=O)OC)c1)OCC
InChIInChI=1S/C14H21O6P/c1-4-17-13(18-5-2)9-19-11-6-10(14(15)16-3)7-12(8-11)20-21/h6-8,13H,4-5,9,21H2,1-3H3
InChIKeyPXAPQAALAKCDPD-UHFFFAOYSA-N
MW316.29 g/mol
LogP2.42
Rot. Bonds9

About methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate

methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate (PubChem CID 59560466) has the molecular formula C14H21O6P and a molecular weight of 316.29 g/mol. Its IUPAC name is methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate
PubChem CID59560466
Molecular FormulaC14H21O6P
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Namemethyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate
SMILESCCOC(COc1cc(OP)cc(C(=O)OC)c1)OCC
InChIInChI=1S/C14H21O6P/c1-4-17-13(18-5-2)9-19-11-6-10(14(15)16-3)7-12(8-11)20-21/h6-8,13H,4-5,9,21H2,1-3H3
InChIKeyPXAPQAALAKCDPD-UHFFFAOYSA-N
XLogP2.42
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-amino-5-ethoxybenzoate
CID 45089063
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3-ethyl-5-(methoxymethoxy)benzoate
CID 59017125
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
1-(2,2-diethoxyethoxy)-3,5-difluorobenzene
CID 63628941
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
[(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride
CID 10505786
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate?
The IUPAC name of methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate (CID 59560466) is methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate.
What is the SMILES notation for methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate?
The canonical SMILES for methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate is CCOC(COc1cc(OP)cc(C(=O)OC)c1)OCC.
What is the InChIKey of methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate?
The InChIKey is PXAPQAALAKCDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O6P/c1-4-17-13(18-5-2)9-19-11-6-10(14(15)16-3)7-12(8-11)20-21/h6-8,13H,4-5,9,21H2,1-3H3.
What are the key properties of methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate?
methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate has a molecular weight of 316.29 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-diethoxyethoxy)-5-phosphanyloxybenzoate is sourced from PubChem (CID 59560466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).