1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane

C16H35O5P — CID 91701478

IUPAC1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane
SMILESCCCCP(=O)(OCC(C)CCOC)OCC(C)CCOC
InChIInChI=1S/C16H35O5P/c1-6-7-12-22(17,20-13-15(2)8-10-18-4)21-14-16(3)9-11-19-5/h15-16H,6-14H2,1-5H3
InChIKeyCMXFHSIEJRUVHR-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.36
Rot. Bonds15

About 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane

1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane (PubChem CID 91701478) has the molecular formula C16H35O5P and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane.

Molecular Properties

Compound Name1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane
PubChem CID91701478
Molecular FormulaC16H35O5P
Molecular Weight338.43 g/mol
Exact Mass338.22
IUPAC Name1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane
SMILESCCCCP(=O)(OCC(C)CCOC)OCC(C)CCOC
InChIInChI=1S/C16H35O5P/c1-6-7-12-22(17,20-13-15(2)8-10-18-4)21-14-16(3)9-11-19-5/h15-16H,6-14H2,1-5H3
InChIKeyCMXFHSIEJRUVHR-UHFFFAOYSA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane
CID 91716270
1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
CID 91716506
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
CID 91716510
3-[[butyl(propoxy)phosphoryl]oxymethyl]heptane
CID 91716456
1-[bis(2-methylpropoxy)phosphoryl]hexadecane
CID 172712783
1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane
CID 91716666
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
2-methyl-1-[methyl(2-methylpentoxy)phosphoryl]oxypentane
CID 566127
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
(4-methoxy-2-methylbutyl) undecyl sulfite
CID 6421838

Frequently Asked Questions

What is the IUPAC name of 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane?
The IUPAC name of 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane (CID 91701478) is 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane.
What is the SMILES notation for 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane?
The canonical SMILES for 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane is CCCCP(=O)(OCC(C)CCOC)OCC(C)CCOC.
What is the InChIKey of 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane?
The InChIKey is CMXFHSIEJRUVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O5P/c1-6-7-12-22(17,20-13-15(2)8-10-18-4)21-14-16(3)9-11-19-5/h15-16H,6-14H2,1-5H3.
What are the key properties of 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane?
1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane has a molecular weight of 338.43 g/mol, XLogP of 4.36, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane is sourced from PubChem (CID 91701478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).