1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane

C21H44Cl2O6P2 — CID 14957291

IUPAC1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane
SMILESCCCCCOP(=O)(OCCCCC)C(Cl)(Cl)P(=O)(OCCCCC)OCCCCC
InChIInChI=1S/C21H44Cl2O6P2/c1-5-9-13-17-26-30(24,27-18-14-10-6-2)21(22,23)31(25,28-19-15-11-7-3)29-20-16-12-8-4/h5-20H2,1-4H3
InChIKeyUWYUPYSGPWFJRG-UHFFFAOYSA-N
MW525.43 g/mol
LogP9.29
Rot. Bonds22

About 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane

1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane (PubChem CID 14957291) has the molecular formula C21H44Cl2O6P2 and a molecular weight of 525.43 g/mol. Its IUPAC name is 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane.

Molecular Properties

Compound Name1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane
PubChem CID14957291
Molecular FormulaC21H44Cl2O6P2
Molecular Weight525.43 g/mol
Exact Mass524.20
IUPAC Name1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane
SMILESCCCCCOP(=O)(OCCCCC)C(Cl)(Cl)P(=O)(OCCCCC)OCCCCC
InChIInChI=1S/C21H44Cl2O6P2/c1-5-9-13-17-26-30(24,27-18-14-10-6-2)21(22,23)31(25,28-19-15-11-7-3)29-20-16-12-8-4/h5-20H2,1-4H3
InChIKeyUWYUPYSGPWFJRG-UHFFFAOYSA-N
XLogP9.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;[dichloro(dihexoxyphosphoryl)methyl]-hexoxyphosphinic acid;hydride
CID 173344787
[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid
CID 54482610
1-dichlorophosphoryloxyoctadecane
CID 88757359
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
dipotassium;octadecyl phosphate
CID 20511704
calcium tetradecyl phosphate
CID 172742428
calcium dotriacontyl phosphate
CID 164901019
beryllium bis(dihexadecyl phosphate)
CID 102241208
dilithium;tetradecyl phosphate
CID 139820221
dilithium;tridecyl phosphate
CID 159999815
aluminum nonyl phosphate
CID 19089706

Frequently Asked Questions

What is the IUPAC name of 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane?
The IUPAC name of 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane (CID 14957291) is 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane.
What is the SMILES notation for 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane?
The canonical SMILES for 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane is CCCCCOP(=O)(OCCCCC)C(Cl)(Cl)P(=O)(OCCCCC)OCCCCC.
What is the InChIKey of 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane?
The InChIKey is UWYUPYSGPWFJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44Cl2O6P2/c1-5-9-13-17-26-30(24,27-18-14-10-6-2)21(22,23)31(25,28-19-15-11-7-3)29-20-16-12-8-4/h5-20H2,1-4H3.
What are the key properties of 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane?
1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane has a molecular weight of 525.43 g/mol, XLogP of 9.29, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane is sourced from PubChem (CID 14957291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).