3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane

C13H29O3P — CID 90428993

IUPAC3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane
SMILESCCCP(=O)(OCCC(C)C)OCCC(C)C
InChIInChI=1S/C13H29O3P/c1-6-11-17(14,15-9-7-12(2)3)16-10-8-13(4)5/h12-13H,6-11H2,1-5H3
InChIKeyFYJIENYGRCPEKC-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.71
Rot. Bonds10

About 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane

3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane (PubChem CID 90428993) has the molecular formula C13H29O3P and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane
PubChem CID90428993
Molecular FormulaC13H29O3P
Molecular Weight264.35 g/mol
Exact Mass264.19
IUPAC Name3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane
SMILESCCCP(=O)(OCCC(C)C)OCCC(C)C
InChIInChI=1S/C13H29O3P/c1-6-11-17(14,15-9-7-12(2)3)16-10-8-13(4)5/h12-13H,6-11H2,1-5H3
InChIKeyFYJIENYGRCPEKC-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane?
The IUPAC name of 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane (CID 90428993) is 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane.
What is the SMILES notation for 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane?
The canonical SMILES for 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane is CCCP(=O)(OCCC(C)C)OCCC(C)C.
What is the InChIKey of 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane?
The InChIKey is FYJIENYGRCPEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O3P/c1-6-11-17(14,15-9-7-12(2)3)16-10-8-13(4)5/h12-13H,6-11H2,1-5H3.
What are the key properties of 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane?
3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane has a molecular weight of 264.35 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-methylbutoxy(propyl)phosphoryl]oxybutane is sourced from PubChem (CID 90428993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).