1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane

C9H21O3P — CID 12777600

IUPAC1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
SMILESCCCCOP([14CH3])(=O)OCCCC
InChIInChI=1S/C9H21O3P/c1-4-6-8-11-13(3,10)12-9-7-5-2/h4-9H2,1-3H3/i3+2
InChIKeyNPNBLTJGRBYCJB-YZRHJBSPSA-N
MW210.23 g/mol
LogP3.44
Rot. Bonds8

About 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane

1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane (PubChem CID 12777600) has the molecular formula C9H21O3P and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
PubChem CID12777600
Molecular FormulaC9H21O3P
Molecular Weight210.23 g/mol
Exact Mass210.13
IUPAC Name1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
SMILESCCCCOP([14CH3])(=O)OCCCC
InChIInChI=1S/C9H21O3P/c1-4-6-8-11-13(3,10)12-9-7-5-2/h4-9H2,1-3H3/i3+2
InChIKeyNPNBLTJGRBYCJB-YZRHJBSPSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 53.44
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

terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
dibutyl hydrogen phosphate
CID 158586372
1-dibutoxyphosphoryloctacosane
CID 141204672
butyl dihexyl phosphate
CID 22497695
magnesium dibutyl phosphate
CID 21400580
azane;butyl dihydrogen phosphate
CID 173333807
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
butyl phosphate;titanium(2+)
CID 141032733
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148

Frequently Asked Questions

What is the IUPAC name of 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane?
The IUPAC name of 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane (CID 12777600) is 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane.
What is the SMILES notation for 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane?
The canonical SMILES for 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane is CCCCOP([14CH3])(=O)OCCCC.
What is the InChIKey of 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane?
The InChIKey is NPNBLTJGRBYCJB-YZRHJBSPSA-N. The full InChI is InChI=1S/C9H21O3P/c1-4-6-8-11-13(3,10)12-9-7-5-2/h4-9H2,1-3H3/i3+2.
What are the key properties of 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane?
1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane has a molecular weight of 210.23 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane is sourced from PubChem (CID 12777600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).