1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane

C12H27O3P — CID 170851032

IUPAC1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane
SMILESCCP(=O)(OCCC(C)C)OCCC(C)C
InChIInChI=1S/C12H27O3P/c1-6-16(13,14-9-7-11(2)3)15-10-8-12(4)5/h11-12H,6-10H2,1-5H3
InChIKeyDUOHGGSSFDZEDW-UHFFFAOYSA-N
MW250.32 g/mol
LogP4.32
Rot. Bonds9

About 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane

1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane (PubChem CID 170851032) has the molecular formula C12H27O3P and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane.

Molecular Properties

Compound Name1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane
PubChem CID170851032
Molecular FormulaC12H27O3P
Molecular Weight250.32 g/mol
Exact Mass250.17
IUPAC Name1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane
SMILESCCP(=O)(OCCC(C)C)OCCC(C)C
InChIInChI=1S/C12H27O3P/c1-6-16(13,14-9-7-11(2)3)15-10-8-12(4)5/h11-12H,6-10H2,1-5H3
InChIKeyDUOHGGSSFDZEDW-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 54.32
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

azanium 3-methylbutyl dihydrogen phosphate
CID 21149534
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
3-methyl-N-[methyl(3-methylbutoxy)phosphoryl]butan-1-amine
CID 148613615
3-methylbutoxy(trifluoromethyl)phosphinic acid
CID 154237685
trimethyl-[methyl(3-methylbutoxy)phosphoryl]oxysilane
CID 91752262
1-[ethyl(fluoro)phosphoryl]oxy-3,7-dimethyloctane
CID 574791
1-diethoxyphosphoryl-1-fluoro-4-methylpentane
CID 10681487
tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487
1-[ethoxy(ethyl)phosphoryl]oxyheptane
CID 88847628
ethane;1-methoxy-3-methylbutane
CID 144580604
1-methoxy-3-methylbutane;2-methylbutane;2-methylpropane
CID 158816620

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane?
The IUPAC name of 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane (CID 170851032) is 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane.
What is the SMILES notation for 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane?
The canonical SMILES for 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane is CCP(=O)(OCCC(C)C)OCCC(C)C.
What is the InChIKey of 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane?
The InChIKey is DUOHGGSSFDZEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3P/c1-6-16(13,14-9-7-11(2)3)15-10-8-12(4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane?
1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane has a molecular weight of 250.32 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane is sourced from PubChem (CID 170851032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).