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

C18H31O3P — CID 6425176

IUPAC1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
SMILESCCCCCCCOP(=O)(CCCC)Oc1ccccc1C
InChIInChI=1S/C18H31O3P/c1-4-6-8-9-12-15-20-22(19,16-7-5-2)21-18-14-11-10-13-17(18)3/h10-11,13-14H,4-9,12,15-16H2,1-3H3
InChIKeyCEVZBLZULUWAGI-UHFFFAOYSA-N
MW326.42 g/mol
LogP6.35
Rot. Bonds12

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

1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene (PubChem CID 6425176) has the molecular formula C18H31O3P and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene.

Molecular Properties

Compound Name1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
PubChem CID6425176
Molecular FormulaC18H31O3P
Molecular Weight326.42 g/mol
Exact Mass326.20
IUPAC Name1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
SMILESCCCCCCCOP(=O)(CCCC)Oc1ccccc1C
InChIInChI=1S/C18H31O3P/c1-4-6-8-9-12-15-20-22(19,16-7-5-2)21-18-14-11-10-13-17(18)3/h10-11,13-14H,4-9,12,15-16H2,1-3H3
InChIKeyCEVZBLZULUWAGI-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 56.35
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(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
CID 6425178
1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene
CID 6425598
1-[butyl(2-methylpropoxy)phosphoryl]oxy-2-methylbenzene
CID 6425174
2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol
CID 71410364
bis(2-methylphenyl) nonoxy phosphate
CID 175883940
1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene
CID 6425620
1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene
CID 23081741
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

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene?
The IUPAC name of 1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene (CID 6425176) is 1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene.
What is the SMILES notation for 1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene?
The canonical SMILES for 1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene is CCCCCCCOP(=O)(CCCC)Oc1ccccc1C.
What is the InChIKey of 1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene?
The InChIKey is CEVZBLZULUWAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O3P/c1-4-6-8-9-12-15-20-22(19,16-7-5-2)21-18-14-11-10-13-17(18)3/h10-11,13-14H,4-9,12,15-16H2,1-3H3.
What are the key properties of 1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene?
1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene has a molecular weight of 326.42 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene is sourced from PubChem (CID 6425176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).