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

C20H35O3P — CID 91736556

IUPAC1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
SMILESCCCCCCCCCOP(=O)(CCCC)Oc1cccc(C)c1
InChIInChI=1S/C20H35O3P/c1-4-6-8-9-10-11-12-16-22-24(21,17-7-5-2)23-20-15-13-14-19(3)18-20/h13-15,18H,4-12,16-17H2,1-3H3
InChIKeyQCENLAPHGQRFNC-UHFFFAOYSA-N
MW354.47 g/mol
LogP7.13
Rot. Bonds14

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

1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene (PubChem CID 91736556) has the molecular formula C20H35O3P and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene.

Molecular Properties

Compound Name1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
PubChem CID91736556
Molecular FormulaC20H35O3P
Molecular Weight354.47 g/mol
Exact Mass354.23
IUPAC Name1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
SMILESCCCCCCCCCOP(=O)(CCCC)Oc1cccc(C)c1
InChIInChI=1S/C20H35O3P/c1-4-6-8-9-10-11-12-16-22-24(21,17-7-5-2)23-20-15-13-14-19(3)18-20/h13-15,18H,4-12,16-17H2,1-3H3
InChIKeyQCENLAPHGQRFNC-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
CID 91739019
1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
CID 71383172
1-[butyl(octoxy)phosphoryl]oxy-4-methoxybenzene
CID 91743724
1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
CID 6425176
4-[butyl(propoxy)phosphoryl]oxy-1,2-dimethylbenzene
CID 91711632
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene
CID 91738581
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
[chloromethyl(nonoxy)phosphoryl]oxybenzene
CID 163168049

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene?
The IUPAC name of 1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene (CID 91736556) is 1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene.
What is the SMILES notation for 1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene?
The canonical SMILES for 1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene is CCCCCCCCCOP(=O)(CCCC)Oc1cccc(C)c1.
What is the InChIKey of 1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene?
The InChIKey is QCENLAPHGQRFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35O3P/c1-4-6-8-9-10-11-12-16-22-24(21,17-7-5-2)23-20-15-13-14-19(3)18-20/h13-15,18H,4-12,16-17H2,1-3H3.
What are the key properties of 1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene?
1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene has a molecular weight of 354.47 g/mol, XLogP of 7.13, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene is sourced from PubChem (CID 91736556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).