bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)

C20H46CrO12P3 — CID 173454909

IUPACbis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)
SMILESCC(C)CCCOP(=O)([O-])OCCCC(C)C.CCOP(=O)([O-])OCC.CCOP(=O)([O-])OCC.[Cr+3]
InChIInChI=1S/C12H27O4P.2C4H11O4P.Cr/c1-11(2)7-5-9-15-17(13,14)16-10-6-8-12(3)4;2*1-3-7-9(5,6)8-4-2;/h11-12H,5-10H2,1-4H3,(H,13,14);2*3-4H2,1-2H3,(H,5,6);/q;;;+3/p-3
InChIKeyWVXBQLXLKASMKX-UHFFFAOYSA-K
MW623.49 g/mol
LogP4.41
Rot. Bonds18

About bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)

bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate) (PubChem CID 173454909) has the molecular formula C20H46CrO12P3 and a molecular weight of 623.49 g/mol. Its IUPAC name is bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate).

Molecular Properties

Compound Namebis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)
PubChem CID173454909
Molecular FormulaC20H46CrO12P3
Molecular Weight623.49 g/mol
Exact Mass623.16
IUPAC Namebis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)
SMILESCC(C)CCCOP(=O)([O-])OCCCC(C)C.CCOP(=O)([O-])OCC.CCOP(=O)([O-])OCC.[Cr+3]
InChIInChI=1S/C12H27O4P.2C4H11O4P.Cr/c1-11(2)7-5-9-15-17(13,14)16-10-6-8-12(3)4;2*1-3-7-9(5,6)8-4-2;/h11-12H,5-10H2,1-4H3,(H,13,14);2*3-4H2,1-2H3,(H,5,6);/q;;;+3/p-3
InChIKeyWVXBQLXLKASMKX-UHFFFAOYSA-K
XLogP4.41
TPSA175.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

ethyl hexyl phosphate
CID 22057005
dibutyl phosphate;tetramethylphosphanium
CID 87474476
disodium bis(diethyl phosphate)
CID 57370561
copper bis(diethyl phosphate)
CID 23448356
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
magnesium dibutyl phosphate
CID 21400580
16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate
CID 58922800
butyl propyl phosphate;nickel
CID 88805143
dipentyl phosphate;nickel(2+)
CID 22743882
diicosyl phosphate
CID 21219883
1-diethoxyphosphoryl-1-fluoro-4-methylpentane
CID 10681487
azane;bis(4-methylpentyl) octadecyl phosphate
CID 175249192

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)?
The IUPAC name of bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate) (CID 173454909) is bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate).
What is the SMILES notation for bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)?
The canonical SMILES for bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate) is CC(C)CCCOP(=O)([O-])OCCCC(C)C.CCOP(=O)([O-])OCC.CCOP(=O)([O-])OCC.[Cr+3].
What is the InChIKey of bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)?
The InChIKey is WVXBQLXLKASMKX-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H27O4P.2C4H11O4P.Cr/c1-11(2)7-5-9-15-17(13,14)16-10-6-8-12(3)4;2*1-3-7-9(5,6)8-4-2;/h11-12H,5-10H2,1-4H3,(H,13,14);2*3-4H2,1-2H3,(H,5,6);/q;;;+3/p-3.
What are the key properties of bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)?
bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate) has a molecular weight of 623.49 g/mol, XLogP of 4.41, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate) is sourced from PubChem (CID 173454909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).