1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane

C12H27O3P — CID 140980229

IUPAC1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane
SMILESCCCCP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C12H27O3P/c1-8-9-10-16(13,14-11(2,3)4)15-12(5,6)7/h8-10H2,1-7H3
InChIKeyZGZMRWJEXAMWLE-UHFFFAOYSA-N
MW250.32 g/mol
LogP4.61
Rot. Bonds5

About 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane

1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane (PubChem CID 140980229) has the molecular formula C12H27O3P and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane.

Molecular Properties

Compound Name1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane
PubChem CID140980229
Molecular FormulaC12H27O3P
Molecular Weight250.32 g/mol
Exact Mass250.17
IUPAC Name1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane
SMILESCCCCP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C12H27O3P/c1-8-9-10-16(13,14-11(2,3)4)15-12(5,6)7/h8-10H2,1-7H3
InChIKeyZGZMRWJEXAMWLE-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane
CID 91347347
(1S)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]hexan-1-ol
CID 11415172
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
ditert-butyl hydrogen phosphate;tetrabutylazanium
CID 86222702
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
CID 172720905
CID 172720905
1-diethoxyphosphorylundecane
CID 57360026
1-diethoxyphosphoryldecane
CID 2773697
1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane
CID 91716431

Frequently Asked Questions

What is the IUPAC name of 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane?
The IUPAC name of 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane (CID 140980229) is 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane.
What is the SMILES notation for 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane?
The canonical SMILES for 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane is CCCCP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane?
The InChIKey is ZGZMRWJEXAMWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3P/c1-8-9-10-16(13,14-11(2,3)4)15-12(5,6)7/h8-10H2,1-7H3.
What are the key properties of 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane?
1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane has a molecular weight of 250.32 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane is sourced from PubChem (CID 140980229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).