2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate

C34H56O10P2 — CID 101208825

IUPAC2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate
SMILESCC(C)(C)CC(C)(C)c1ccc(OP(=O)(O)OCCOCCOCCOP(=O)(O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H56O10P2/c1-31(2,3)25-33(7,8)27-11-15-29(16-12-27)43-45(35,36)41-23-21-39-19-20-40-22-24-42-46(37,38)44-30-17-13-28(14-18-30)34(9,10)26-32(4,5)6/h11-18H,19-26H2,1-10H3,(H,35,36)(H,37,38)
InChIKeyXUCCXXKIXIXEAL-UHFFFAOYSA-N
MW686.76 g/mol
LogP8.84
Rot. Bonds19

About 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate

2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate (PubChem CID 101208825) has the molecular formula C34H56O10P2 and a molecular weight of 686.76 g/mol. Its IUPAC name is 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate
PubChem CID101208825
Molecular FormulaC34H56O10P2
Molecular Weight686.76 g/mol
Exact Mass686.33
IUPAC Name2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate
SMILESCC(C)(C)CC(C)(C)c1ccc(OP(=O)(O)OCCOCCOCCOP(=O)(O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H56O10P2/c1-31(2,3)25-33(7,8)27-11-15-29(16-12-27)43-45(35,36)41-23-21-39-19-20-40-22-24-42-46(37,38)44-30-17-13-28(14-18-30)34(9,10)26-32(4,5)6/h11-18H,19-26H2,1-10H3,(H,35,36)(H,37,38)
InChIKeyXUCCXXKIXIXEAL-UHFFFAOYSA-N
XLogP8.84
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate with MolForge

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Related Compounds

bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate
CID 154167603
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 101340597
2-[2-(2-hydroxyethoxy)ethoxy]ethyl phenyl hydrogen phosphate
CID 170686959
sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243325
1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 130452071
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
sodium;bis(4-tert-butylphenyl) hydrogen phosphate;hydride
CID 174748805
[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride
CID 173054273
(3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate
CID 22278044
N-[2-(4-methylphenoxy)ethyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174747

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate?
The IUPAC name of 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate (CID 101208825) is 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate.
What is the SMILES notation for 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate?
The canonical SMILES for 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate is CC(C)(C)CC(C)(C)c1ccc(OP(=O)(O)OCCOCCOCCOP(=O)(O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate?
The InChIKey is XUCCXXKIXIXEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O10P2/c1-31(2,3)25-33(7,8)27-11-15-29(16-12-27)43-45(35,36)41-23-21-39-19-20-40-22-24-42-46(37,38)44-30-17-13-28(14-18-30)34(9,10)26-32(4,5)6/h11-18H,19-26H2,1-10H3,(H,35,36)(H,37,38).
What are the key properties of 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate?
2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate has a molecular weight of 686.76 g/mol, XLogP of 8.84, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate is sourced from PubChem (CID 101208825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).