1-[butyl(methoxy)phosphoryl]-3-methylbenzene

C12H19O2P — CID 23081756

IUPAC1-[butyl(methoxy)phosphoryl]-3-methylbenzene
SMILESCCCCP(=O)(OC)c1cccc(C)c1
InChIInChI=1S/C12H19O2P/c1-4-5-9-15(13,14-3)12-8-6-7-11(2)10-12/h6-8,10H,4-5,9H2,1-3H3
InChIKeyXZMHWSPAEYUCGW-UHFFFAOYSA-N
MW226.26 g/mol
LogP3.34
Rot. Bonds5

About 1-[butyl(methoxy)phosphoryl]-3-methylbenzene

1-[butyl(methoxy)phosphoryl]-3-methylbenzene (PubChem CID 23081756) has the molecular formula C12H19O2P and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-[butyl(methoxy)phosphoryl]-3-methylbenzene.

Molecular Properties

Compound Name1-[butyl(methoxy)phosphoryl]-3-methylbenzene
PubChem CID23081756
Molecular FormulaC12H19O2P
Molecular Weight226.26 g/mol
Exact Mass226.11
IUPAC Name1-[butyl(methoxy)phosphoryl]-3-methylbenzene
SMILESCCCCP(=O)(OC)c1cccc(C)c1
InChIInChI=1S/C12H19O2P/c1-4-5-9-15(13,14-3)12-8-6-7-11(2)10-12/h6-8,10H,4-5,9H2,1-3H3
InChIKeyXZMHWSPAEYUCGW-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.34
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-methyl-3-[(3-methylphenyl)-propylphosphoryl]benzene
CID 172716413
ethyl 4-[butyl(methoxy)phosphoryl]benzoate
CID 70627624
1,3-bis(dibutylphosphoryl)benzene
CID 23418369
1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
CID 91739019
1-dibutylphosphorylbutane;toluene
CID 175144849
1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene
CID 175050086
ethane;pentane;1,3-xylene
CID 142052962
1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
CID 71383172
butyl 3-[methoxy(phenyl)phosphoryl]propanoate
CID 139662468
1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
1-[butyl(methoxy)phosphoryl]-2-nitrobenzene
CID 117059286
[2-bromoethyl(methoxy)phosphoryl]benzene
CID 101393723

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(methoxy)phosphoryl]-3-methylbenzene?
The IUPAC name of 1-[butyl(methoxy)phosphoryl]-3-methylbenzene (CID 23081756) is 1-[butyl(methoxy)phosphoryl]-3-methylbenzene.
What is the SMILES notation for 1-[butyl(methoxy)phosphoryl]-3-methylbenzene?
The canonical SMILES for 1-[butyl(methoxy)phosphoryl]-3-methylbenzene is CCCCP(=O)(OC)c1cccc(C)c1.
What is the InChIKey of 1-[butyl(methoxy)phosphoryl]-3-methylbenzene?
The InChIKey is XZMHWSPAEYUCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O2P/c1-4-5-9-15(13,14-3)12-8-6-7-11(2)10-12/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 1-[butyl(methoxy)phosphoryl]-3-methylbenzene?
1-[butyl(methoxy)phosphoryl]-3-methylbenzene has a molecular weight of 226.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(methoxy)phosphoryl]-3-methylbenzene is sourced from PubChem (CID 23081756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).