1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene

C13H21O3P — CID 91739019

IUPAC1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
SMILESCCCCP(=O)(OCC)Oc1cccc(C)c1
InChIInChI=1S/C13H21O3P/c1-4-6-10-17(14,15-5-2)16-13-9-7-8-12(3)11-13/h7-9,11H,4-6,10H2,1-3H3
InChIKeyAYCGYOSMVXLHKV-UHFFFAOYSA-N
MW256.28 g/mol
LogP4.40
Rot. Bonds7

About 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene

1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene (PubChem CID 91739019) has the molecular formula C13H21O3P and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene.

Molecular Properties

Compound Name1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
PubChem CID91739019
Molecular FormulaC13H21O3P
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
SMILESCCCCP(=O)(OCC)Oc1cccc(C)c1
InChIInChI=1S/C13H21O3P/c1-4-6-10-17(14,15-5-2)16-13-9-7-8-12(3)11-13/h7-9,11H,4-6,10H2,1-3H3
InChIKeyAYCGYOSMVXLHKV-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
CID 71383172
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
4-[butyl(propoxy)phosphoryl]oxy-1,2-dimethylbenzene
CID 91711632
1-bis(3-methylphenoxy)phosphorylpropan-2-one
CID 176899412
1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene
CID 91738581
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729
ethoxy (3-methylphenyl) hydrogen phosphate
CID 172816052
azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
1-[butyl(methoxy)phosphoryl]-3-methylbenzene
CID 23081756
1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene
CID 6424738

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene?
The IUPAC name of 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene (CID 91739019) is 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene.
What is the SMILES notation for 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene?
The canonical SMILES for 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene is CCCCP(=O)(OCC)Oc1cccc(C)c1.
What is the InChIKey of 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene?
The InChIKey is AYCGYOSMVXLHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O3P/c1-4-6-10-17(14,15-5-2)16-13-9-7-8-12(3)11-13/h7-9,11H,4-6,10H2,1-3H3.
What are the key properties of 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene?
1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene has a molecular weight of 256.28 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene is sourced from PubChem (CID 91739019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).