1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene

C20H35O4P — CID 6425598

IUPAC1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene
SMILESCCCCCCCOP(=O)(CCCC)Oc1ccccc1OC(C)C
InChIInChI=1S/C20H35O4P/c1-5-7-9-10-13-16-22-25(21,17-8-6-2)24-20-15-12-11-14-19(20)23-18(3)4/h11-12,14-15,18H,5-10,13,16-17H2,1-4H3
InChIKeyXDQQWXPUWNPCIX-UHFFFAOYSA-N
MW370.47 g/mol
LogP6.83
Rot. Bonds14

About 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene

1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene (PubChem CID 6425598) has the molecular formula C20H35O4P and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene
PubChem CID6425598
Molecular FormulaC20H35O4P
Molecular Weight370.47 g/mol
Exact Mass370.23
IUPAC Name1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene
SMILESCCCCCCCOP(=O)(CCCC)Oc1ccccc1OC(C)C
InChIInChI=1S/C20H35O4P/c1-5-7-9-10-13-16-22-25(21,17-8-6-2)24-20-15-12-11-14-19(20)23-18(3)4/h11-12,14-15,18H,5-10,13,16-17H2,1-4H3
InChIKeyXDQQWXPUWNPCIX-UHFFFAOYSA-N
XLogP6.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(heptoxy)phosphoryl]oxy-2-methylbenzene
CID 6425176
2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol
CID 71410364
1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
CID 6425178
2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene
CID 6425620
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
3-[butyl(octoxy)phosphoryl]oxypropylbenzene
CID 91710244
1-[butyl(octoxy)phosphoryl]oxy-4-methoxybenzene
CID 91743724
1-[butyl(2-methylpropoxy)phosphoryl]oxy-2-methylbenzene
CID 6425174
1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene?
The IUPAC name of 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene (CID 6425598) is 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene?
The canonical SMILES for 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene is CCCCCCCOP(=O)(CCCC)Oc1ccccc1OC(C)C.
What is the InChIKey of 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene?
The InChIKey is XDQQWXPUWNPCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35O4P/c1-5-7-9-10-13-16-22-25(21,17-8-6-2)24-20-15-12-11-14-19(20)23-18(3)4/h11-12,14-15,18H,5-10,13,16-17H2,1-4H3.
What are the key properties of 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene?
1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene has a molecular weight of 370.47 g/mol, XLogP of 6.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene is sourced from PubChem (CID 6425598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).