2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate

C12H19O8P — CID 175442784

IUPAC2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate
SMILESCCCOC(=O)c1ccc(O)cc1.O=P(O)(O)OCCO
InChIInChI=1S/C10H12O3.C2H7O5P/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;3-1-2-7-8(4,5)6/h3-6,11H,2,7H2,1H3;3H,1-2H2,(H2,4,5,6)
InChIKeyJJKGISMXPJWXGW-UHFFFAOYSA-N
MW322.25 g/mol
LogP1.05
Rot. Bonds6

About 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate

2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate (PubChem CID 175442784) has the molecular formula C12H19O8P and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate
PubChem CID175442784
Molecular FormulaC12H19O8P
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate
SMILESCCCOC(=O)c1ccc(O)cc1.O=P(O)(O)OCCO
InChIInChI=1S/C10H12O3.C2H7O5P/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;3-1-2-7-8(4,5)6/h3-6,11H,2,7H2,1H3;3H,1-2H2,(H2,4,5,6)
InChIKeyJJKGISMXPJWXGW-UHFFFAOYSA-N
XLogP1.05
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
methyl 4-hydroxybenzoate;tetradecyl dihydrogen phosphate
CID 174399603
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
2-hydroxyethyl dihydrogen phosphate;4-octylphenol
CID 170173418
1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate
CID 138530108

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate?
The IUPAC name of 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate (CID 175442784) is 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate.
What is the SMILES notation for 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate?
The canonical SMILES for 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate is CCCOC(=O)c1ccc(O)cc1.O=P(O)(O)OCCO.
What is the InChIKey of 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate?
The InChIKey is JJKGISMXPJWXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C2H7O5P/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;3-1-2-7-8(4,5)6/h3-6,11H,2,7H2,1H3;3H,1-2H2,(H2,4,5,6).
What are the key properties of 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate?
2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate has a molecular weight of 322.25 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate is sourced from PubChem (CID 175442784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).