1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane

C27H58O7P2 — CID 87459637

IUPAC1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane
SMILESCCCCCCCCCCCCCCCCCP(=O)(CP(=O)(OOC(C)C)OOC(C)C)OC(C)C
InChIInChI=1S/C27H58O7P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(28,32-27(6)7)24-36(29,33-30-25(2)3)34-31-26(4)5/h25-27H,8-24H2,1-7H3
InChIKeyJEWAYMIVEJRELC-UHFFFAOYSA-N
MW556.70 g/mol
LogP10.42
Rot. Bonds26

About 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane

1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane (PubChem CID 87459637) has the molecular formula C27H58O7P2 and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane.

Molecular Properties

Compound Name1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane
PubChem CID87459637
Molecular FormulaC27H58O7P2
Molecular Weight556.70 g/mol
Exact Mass556.37
IUPAC Name1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane
SMILESCCCCCCCCCCCCCCCCCP(=O)(CP(=O)(OOC(C)C)OOC(C)C)OC(C)C
InChIInChI=1S/C27H58O7P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(28,32-27(6)7)24-36(29,33-30-25(2)3)34-31-26(4)5/h25-27H,8-24H2,1-7H3
InChIKeyJEWAYMIVEJRELC-UHFFFAOYSA-N
XLogP10.42
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-di(propan-2-yloxy)phosphoryltetracosane
CID 23336035
11-[di(propan-2-yloxy)phosphorylmethyl-ethoxyphosphoryl]undec-1-ene
CID 21054116
1-[bis(2-methylpropoxy)phosphoryl]hexadecane
CID 172712783
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
1-[ethyl(octyl)phosphoryl]oxyoctane
CID 174639586
1-dihexoxyphosphoryltetradecane
CID 151638840
tris(diheptylphosphoryloxy)alumane
CID 170983698
1-di(butan-2-yl)phosphorylheptane
CID 11276975
1-di(butan-2-yl)phosphoryloctane
CID 85086346
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748

Frequently Asked Questions

What is the IUPAC name of 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane?
The IUPAC name of 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane (CID 87459637) is 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane.
What is the SMILES notation for 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane?
The canonical SMILES for 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane is CCCCCCCCCCCCCCCCCP(=O)(CP(=O)(OOC(C)C)OOC(C)C)OC(C)C.
What is the InChIKey of 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane?
The InChIKey is JEWAYMIVEJRELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58O7P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(28,32-27(6)7)24-36(29,33-30-25(2)3)34-31-26(4)5/h25-27H,8-24H2,1-7H3.
What are the key properties of 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane?
1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane has a molecular weight of 556.70 g/mol, XLogP of 10.42, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(propan-2-ylperoxy)phosphorylmethyl-propan-2-yloxyphosphoryl]heptadecane is sourced from PubChem (CID 87459637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).