1-[tert-butyl(methyl)phosphoryl]oxybutane

C9H21O2P — CID 89041281

IUPAC1-[tert-butyl(methyl)phosphoryl]oxybutane
SMILESCCCCOP(C)(=O)C(C)(C)C
InChIInChI=1S/C9H21O2P/c1-6-7-8-11-12(5,10)9(2,3)4/h6-8H2,1-5H3
InChIKeyBOONNVYPOONWCG-UHFFFAOYSA-N
MW192.24 g/mol
LogP3.51
Rot. Bonds4

About 1-[tert-butyl(methyl)phosphoryl]oxybutane

1-[tert-butyl(methyl)phosphoryl]oxybutane (PubChem CID 89041281) has the molecular formula C9H21O2P and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-[tert-butyl(methyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[tert-butyl(methyl)phosphoryl]oxybutane
PubChem CID89041281
Molecular FormulaC9H21O2P
Molecular Weight192.24 g/mol
Exact Mass192.13
IUPAC Name1-[tert-butyl(methyl)phosphoryl]oxybutane
SMILESCCCCOP(C)(=O)C(C)(C)C
InChIInChI=1S/C9H21O2P/c1-6-7-8-11-12(5,10)9(2,3)4/h6-8H2,1-5H3
InChIKeyBOONNVYPOONWCG-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[2-methoxyethoxy(methyl)phosphoryl]-2-methylpropane
CID 88590797
butoxy(tert-butyl)phosphinic acid
CID 15271226
tributyl phosphate;trihydrochloride
CID 173157313
terbium;tributyl phosphate
CID 90187591
europium;tributyl phosphate
CID 90187569
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
CID 12777600
dibutyl hydrogen phosphate
CID 158586372
1-[tert-butyl(methanidyl)phosphoryl]oxydodecane
CID 148605328
1-[amino(butoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 146414933
magnesium dibutyl phosphate
CID 21400580
azane;butyl dihydrogen phosphate
CID 173333807

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(methyl)phosphoryl]oxybutane?
The IUPAC name of 1-[tert-butyl(methyl)phosphoryl]oxybutane (CID 89041281) is 1-[tert-butyl(methyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[tert-butyl(methyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[tert-butyl(methyl)phosphoryl]oxybutane is CCCCOP(C)(=O)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(methyl)phosphoryl]oxybutane?
The InChIKey is BOONNVYPOONWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O2P/c1-6-7-8-11-12(5,10)9(2,3)4/h6-8H2,1-5H3.
What are the key properties of 1-[tert-butyl(methyl)phosphoryl]oxybutane?
1-[tert-butyl(methyl)phosphoryl]oxybutane has a molecular weight of 192.24 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(methyl)phosphoryl]oxybutane is sourced from PubChem (CID 89041281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).