methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate

C11H15O5P — CID 90377055

IUPACmethyl [4-(3-oxobutyl)phenyl] hydrogen phosphate
SMILESCOP(=O)(O)Oc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C11H15O5P/c1-9(12)3-4-10-5-7-11(8-6-10)16-17(13,14)15-2/h5-8H,3-4H2,1-2H3,(H,13,14)
InChIKeyMNAKBXHFULTPDO-UHFFFAOYSA-N
MW258.21 g/mol
LogP2.33
Rot. Bonds6

About methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate

methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate (PubChem CID 90377055) has the molecular formula C11H15O5P and a molecular weight of 258.21 g/mol. Its IUPAC name is methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Namemethyl [4-(3-oxobutyl)phenyl] hydrogen phosphate
PubChem CID90377055
Molecular FormulaC11H15O5P
Molecular Weight258.21 g/mol
Exact Mass258.07
IUPAC Namemethyl [4-(3-oxobutyl)phenyl] hydrogen phosphate
SMILESCOP(=O)(O)Oc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C11H15O5P/c1-9(12)3-4-10-5-7-11(8-6-10)16-17(13,14)15-2/h5-8H,3-4H2,1-2H3,(H,13,14)
InChIKeyMNAKBXHFULTPDO-UHFFFAOYSA-N
XLogP2.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
N-ethyl-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 24701129
(4-fluorophenyl) methyl hydrogen phosphate
CID 57282245
4-(4-propan-2-yloxyphenyl)butan-2-one
CID 24710648
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
[4-(4-methoxyphenyl)-2-oxobutyl]phosphonic acid
CID 70420158
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870

Frequently Asked Questions

What is the IUPAC name of methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate?
The IUPAC name of methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate (CID 90377055) is methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate.
What is the SMILES notation for methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate?
The canonical SMILES for methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate is COP(=O)(O)Oc1ccc(CCC(C)=O)cc1.
What is the InChIKey of methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate?
The InChIKey is MNAKBXHFULTPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O5P/c1-9(12)3-4-10-5-7-11(8-6-10)16-17(13,14)15-2/h5-8H,3-4H2,1-2H3,(H,13,14).
What are the key properties of methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate?
methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate has a molecular weight of 258.21 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 90377055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).