1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one

C24H46F2O8P2 — CID 130456065

IUPAC1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(=O)C(C)CC(C)COP(=O)(CC(=O)C(C)C)OCCC
InChIInChI=1S/C24H46F2O8P2/c1-8-11-14-32-36(30,33-15-12-9-2)24(25,26)23(28)21(7)16-20(6)17-34-35(29,31-13-10-3)18-22(27)19(4)5/h19-21H,8-18H2,1-7H3
InChIKeyQVBRQAUMBDNKHD-UHFFFAOYSA-N
MW562.57 g/mol
LogP7.50
Rot. Bonds22

About 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one

1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one (PubChem CID 130456065) has the molecular formula C24H46F2O8P2 and a molecular weight of 562.57 g/mol. Its IUPAC name is 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one.

Molecular Properties

Compound Name1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one
PubChem CID130456065
Molecular FormulaC24H46F2O8P2
Molecular Weight562.57 g/mol
Exact Mass562.26
IUPAC Name1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(=O)C(C)CC(C)COP(=O)(CC(=O)C(C)C)OCCC
InChIInChI=1S/C24H46F2O8P2/c1-8-11-14-32-36(30,33-15-12-9-2)24(25,26)23(28)21(7)16-20(6)17-34-35(29,31-13-10-3)18-22(27)19(4)5/h19-21H,8-18H2,1-7H3
InChIKeyQVBRQAUMBDNKHD-UHFFFAOYSA-N
XLogP7.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 57.50
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

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one
CID 132568350
butyl 2-dipropoxyphosphorylacetate
CID 90341497
2-dibutoxyphosphoryl-N,N-dioctylacetamide
CID 118060028
[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid
CID 54482610
1-didecoxyphosphorylpropan-2-one
CID 176899433
2-dioctoxyphosphorylacetic acid
CID 121493906
ethyl 2-[butoxy(ethoxy)phosphoryl]acetate
CID 87358827
dibutyl phosphate;tetramethylphosphanium
CID 87474476
ethyl N-(2-dibutoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 2781214
dibutoxyphosphorylmethylphosphonic acid
CID 57169344
1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane
CID 14957291
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241

Frequently Asked Questions

What is the IUPAC name of 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one?
The IUPAC name of 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one (CID 130456065) is 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one.
What is the SMILES notation for 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one?
The canonical SMILES for 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one is CCCCOP(=O)(OCCCC)C(F)(F)C(=O)C(C)CC(C)COP(=O)(CC(=O)C(C)C)OCCC.
What is the InChIKey of 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one?
The InChIKey is QVBRQAUMBDNKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46F2O8P2/c1-8-11-14-32-36(30,33-15-12-9-2)24(25,26)23(28)21(7)16-20(6)17-34-35(29,31-13-10-3)18-22(27)19(4)5/h19-21H,8-18H2,1-7H3.
What are the key properties of 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one?
1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one has a molecular weight of 562.57 g/mol, XLogP of 7.50, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one is sourced from PubChem (CID 130456065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).