1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene

C13H21O2P — CID 23081741

IUPAC1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene
SMILESCCCCP(=O)(CC)Oc1ccccc1C
InChIInChI=1S/C13H21O2P/c1-4-6-11-16(14,5-2)15-13-10-8-7-9-12(13)3/h7-10H,4-6,11H2,1-3H3
InChIKeyYKTBEBRLNWVPAH-UHFFFAOYSA-N
MW240.28 g/mol
LogP4.47
Rot. Bonds6

About 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene

1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene (PubChem CID 23081741) has the molecular formula C13H21O2P and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene.

Molecular Properties

Compound Name1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene
PubChem CID23081741
Molecular FormulaC13H21O2P
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene
SMILESCCCCP(=O)(CC)Oc1ccccc1C
InChIInChI=1S/C13H21O2P/c1-4-6-11-16(14,5-2)15-13-10-8-7-9-12(13)3/h7-10H,4-6,11H2,1-3H3
InChIKeyYKTBEBRLNWVPAH-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
CID 6425176
1-[butyl(2-methylpropoxy)phosphoryl]oxy-2-methylbenzene
CID 6425174
1,2-bis(dipropylphosphoryloxy)benzene
CID 54254204
1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
CID 6425178
bis(2-methylphenyl) nonoxy phosphate
CID 175883940
CID 174515144
CID 174515144
octanoic acid;tris(2-methylphenyl) phosphate
CID 174964578
[butyl(propyl)phosphoryl]oxybenzene
CID 23081695
strontium;hydride;tris(2-methylphenyl) phosphate
CID 174594378
1-diethylphosphoryloxy-2-fluorobenzene
CID 66797040
methyl-(2-methylphenoxy)phosphinic acid
CID 13143305
sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
CID 174892431

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene?
The IUPAC name of 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene (CID 23081741) is 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene.
What is the SMILES notation for 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene?
The canonical SMILES for 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene is CCCCP(=O)(CC)Oc1ccccc1C.
What is the InChIKey of 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene?
The InChIKey is YKTBEBRLNWVPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O2P/c1-4-6-11-16(14,5-2)15-13-10-8-7-9-12(13)3/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene?
1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene has a molecular weight of 240.28 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene is sourced from PubChem (CID 23081741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).