1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane

C12H27O4P — CID 89341368

IUPAC1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(COC(C)C)OCCCC
InChIInChI=1S/C12H27O4P/c1-5-7-9-15-17(13,11-14-12(3)4)16-10-8-6-2/h12H,5-11H2,1-4H3
InChIKeyTXODWGXRVCMQCD-UHFFFAOYSA-N
MW266.32 g/mol
LogP4.20
Rot. Bonds11

About 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane

1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane (PubChem CID 89341368) has the molecular formula C12H27O4P and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane
PubChem CID89341368
Molecular FormulaC12H27O4P
Molecular Weight266.32 g/mol
Exact Mass266.16
IUPAC Name1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(COC(C)C)OCCCC
InChIInChI=1S/C12H27O4P/c1-5-7-9-15-17(13,11-14-12(3)4)16-10-8-6-2/h12H,5-11H2,1-4H3
InChIKeyTXODWGXRVCMQCD-UHFFFAOYSA-N
XLogP4.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane?
The IUPAC name of 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane (CID 89341368) is 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane is CCCCOP(=O)(COC(C)C)OCCCC.
What is the InChIKey of 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane?
The InChIKey is TXODWGXRVCMQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P/c1-5-7-9-15-17(13,11-14-12(3)4)16-10-8-6-2/h12H,5-11H2,1-4H3.
What are the key properties of 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane?
1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane has a molecular weight of 266.32 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy(propan-2-yloxymethyl)phosphoryl]oxybutane is sourced from PubChem (CID 89341368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).