butyl 4-hydroxybutyl methyl phosphate

C9H21O5P — CID 71322599

IUPACbutyl 4-hydroxybutyl methyl phosphate
SMILESCCCCOP(=O)(OC)OCCCCO
InChIInChI=1S/C9H21O5P/c1-3-4-8-13-15(11,12-2)14-9-6-5-7-10/h10H,3-9H2,1-2H3
InChIKeyAUGRPLYDLAKHQN-UHFFFAOYSA-N
MW240.24 g/mol
LogP2.35
Rot. Bonds10

About butyl 4-hydroxybutyl methyl phosphate

butyl 4-hydroxybutyl methyl phosphate (PubChem CID 71322599) has the molecular formula C9H21O5P and a molecular weight of 240.24 g/mol. Its IUPAC name is butyl 4-hydroxybutyl methyl phosphate.

Molecular Properties

Compound Namebutyl 4-hydroxybutyl methyl phosphate
PubChem CID71322599
Molecular FormulaC9H21O5P
Molecular Weight240.24 g/mol
Exact Mass240.11
IUPAC Namebutyl 4-hydroxybutyl methyl phosphate
SMILESCCCCOP(=O)(OC)OCCCCO
InChIInChI=1S/C9H21O5P/c1-3-4-8-13-15(11,12-2)14-9-6-5-7-10/h10H,3-9H2,1-2H3
InChIKeyAUGRPLYDLAKHQN-UHFFFAOYSA-N
XLogP2.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

butyl hexadecyl methyl phosphate;trimethylazanium
CID 145097672
2-hydroxyethyl ditridecyl phosphate
CID 86141691
bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate
CID 20588951
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
decyl 2-hydroxyethyl propyl phosphate
CID 151935129
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
dodecyl hydroxy propyl phosphate
CID 21291111
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxybutyl methyl phosphate?
The IUPAC name of butyl 4-hydroxybutyl methyl phosphate (CID 71322599) is butyl 4-hydroxybutyl methyl phosphate.
What is the SMILES notation for butyl 4-hydroxybutyl methyl phosphate?
The canonical SMILES for butyl 4-hydroxybutyl methyl phosphate is CCCCOP(=O)(OC)OCCCCO.
What is the InChIKey of butyl 4-hydroxybutyl methyl phosphate?
The InChIKey is AUGRPLYDLAKHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O5P/c1-3-4-8-13-15(11,12-2)14-9-6-5-7-10/h10H,3-9H2,1-2H3.
What are the key properties of butyl 4-hydroxybutyl methyl phosphate?
butyl 4-hydroxybutyl methyl phosphate has a molecular weight of 240.24 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxybutyl methyl phosphate is sourced from PubChem (CID 71322599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).