(2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate

C19H39O9P2- — CID 59125127

IUPAC(2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate
SMILESCC(C)(CCCCCC(=O)CCCCCC(C)(C)COP(=O)(O)O)COP(=O)([O-])O
InChIInChI=1S/C19H40O9P2/c1-18(2,15-27-29(21,22)23)13-9-5-7-11-17(20)12-8-6-10-14-19(3,4)16-28-30(24,25)26/h5-16H2,1-4H3,(H2,21,22,23)(H2,24,25,26)/p-1
InChIKeyPPEAKKNTWHXWQP-UHFFFAOYSA-M
MW473.46 g/mol
LogP4.10
Rot. Bonds18

About (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate

(2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate (PubChem CID 59125127) has the molecular formula C19H39O9P2- and a molecular weight of 473.46 g/mol. Its IUPAC name is (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate.

Molecular Properties

Compound Name(2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate
PubChem CID59125127
Molecular FormulaC19H39O9P2-
Molecular Weight473.46 g/mol
Exact Mass473.21
IUPAC Name(2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate
SMILESCC(C)(CCCCCC(=O)CCCCCC(C)(C)COP(=O)(O)O)COP(=O)([O-])O
InChIInChI=1S/C19H40O9P2/c1-18(2,15-27-29(21,22)23)13-9-5-7-11-17(20)12-8-6-10-14-19(3,4)16-28-30(24,25)26/h5-16H2,1-4H3,(H2,21,22,23)(H2,24,25,26)/p-1
InChIKeyPPEAKKNTWHXWQP-UHFFFAOYSA-M
XLogP4.10
TPSA153.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate
CID 59125142
[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
CID 22085314
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224
4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
CID 10109732
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
phosphono 7,7-dimethyloctanoate
CID 87552057
[5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate
CID 57168636
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
2,2-bis(hydroxymethyl)nonyl dihydrogen phosphate
CID 87965684
2,2-bis(hydroxymethyl)decyl dihydrogen phosphate
CID 87965547
(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462

Frequently Asked Questions

What is the IUPAC name of (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate?
The IUPAC name of (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate (CID 59125127) is (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate.
What is the SMILES notation for (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate?
The canonical SMILES for (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate is CC(C)(CCCCCC(=O)CCCCCC(C)(C)COP(=O)(O)O)COP(=O)([O-])O.
What is the InChIKey of (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate?
The InChIKey is PPEAKKNTWHXWQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H40O9P2/c1-18(2,15-27-29(21,22)23)13-9-5-7-11-17(20)12-8-6-10-14-19(3,4)16-28-30(24,25)26/h5-16H2,1-4H3,(H2,21,22,23)(H2,24,25,26)/p-1.
What are the key properties of (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate?
(2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate has a molecular weight of 473.46 g/mol, XLogP of 4.10, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate is sourced from PubChem (CID 59125127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).