2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane

C21H44O8P2 — CID 91259156

IUPAC2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane
SMILESCC(C)OP(=O)(OC(C)C)C(CCCOC1CCCCO1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C21H44O8P2/c1-16(2)26-30(22,27-17(3)4)21(31(23,28-18(5)6)29-19(7)8)13-11-15-25-20-12-9-10-14-24-20/h16-21H,9-15H2,1-8H3
InChIKeySLBIBDSLUFVVKS-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.72
Rot. Bonds15

About 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane

2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane (PubChem CID 91259156) has the molecular formula C21H44O8P2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane.

Molecular Properties

Compound Name2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane
PubChem CID91259156
Molecular FormulaC21H44O8P2
Molecular Weight486.52 g/mol
Exact Mass486.25
IUPAC Name2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane
SMILESCC(C)OP(=O)(OC(C)C)C(CCCOC1CCCCO1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C21H44O8P2/c1-16(2)26-30(22,27-17(3)4)21(31(23,28-18(5)6)29-19(7)8)13-11-15-25-20-12-9-10-14-24-20/h16-21H,9-15H2,1-8H3
InChIKeySLBIBDSLUFVVKS-UHFFFAOYSA-N
XLogP6.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-(6-methylheptoxy)oxane
CID 139685112
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-(4-bromohex-5-enoxy)oxane
CID 139711941
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
(3R)-3-methyl-12-(oxan-2-yloxy)dodecanal
CID 10469994
2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane
CID 70570325
2-octacosoxyoxane
CID 11214102
2-(12-chlorododecoxy)oxane
CID 14014573
(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal
CID 18601301
2-(3-methylpentoxy)oxane
CID 14309360
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane?
The IUPAC name of 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane (CID 91259156) is 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane.
What is the SMILES notation for 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane?
The canonical SMILES for 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane is CC(C)OP(=O)(OC(C)C)C(CCCOC1CCCCO1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane?
The InChIKey is SLBIBDSLUFVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O8P2/c1-16(2)26-30(22,27-17(3)4)21(31(23,28-18(5)6)29-19(7)8)13-11-15-25-20-12-9-10-14-24-20/h16-21H,9-15H2,1-8H3.
What are the key properties of 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane?
2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane has a molecular weight of 486.52 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane is sourced from PubChem (CID 91259156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).