1-[butoxy(butyl)phosphoryl]oxybutane

C12H26O3P- — CID 23416658

IUPAC1-[butoxy(butyl)phosphoryl]oxybutane
SMILESCCC[CH-]P(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H26O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h12H,4-11H2,1-3H3/q-1
InChIKeyOLVCFBOHLRBTEJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP4.77
Rot. Bonds11

About 1-[butoxy(butyl)phosphoryl]oxybutane

1-[butoxy(butyl)phosphoryl]oxybutane (PubChem CID 23416658) has the molecular formula C12H26O3P- and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[butoxy(butyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butoxy(butyl)phosphoryl]oxybutane
PubChem CID23416658
Molecular FormulaC12H26O3P-
Molecular Weight249.31 g/mol
Exact Mass249.16
IUPAC Name1-[butoxy(butyl)phosphoryl]oxybutane
SMILESCCC[CH-]P(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H26O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h12H,4-11H2,1-3H3/q-1
InChIKeyOLVCFBOHLRBTEJ-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
CID 12777600
magnesium dibutyl phosphate
CID 21400580
azane;butyl dihydrogen phosphate
CID 173333807
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
butyl phosphate;titanium(2+)
CID 141032733
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960

Frequently Asked Questions

What is the IUPAC name of 1-[butoxy(butyl)phosphoryl]oxybutane?
The IUPAC name of 1-[butoxy(butyl)phosphoryl]oxybutane (CID 23416658) is 1-[butoxy(butyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[butoxy(butyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[butoxy(butyl)phosphoryl]oxybutane is CCC[CH-]P(=O)(OCCCC)OCCCC.
What is the InChIKey of 1-[butoxy(butyl)phosphoryl]oxybutane?
The InChIKey is OLVCFBOHLRBTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h12H,4-11H2,1-3H3/q-1.
What are the key properties of 1-[butoxy(butyl)phosphoryl]oxybutane?
1-[butoxy(butyl)phosphoryl]oxybutane has a molecular weight of 249.31 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy(butyl)phosphoryl]oxybutane is sourced from PubChem (CID 23416658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).