[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate

C16H36O7P2 — CID 534663

IUPAC[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
SMILESCC(C)CCCCCOP(=O)(O)OP(=O)(O)OCCCCCC(C)C
InChIInChI=1S/C16H36O7P2/c1-15(2)11-7-5-9-13-21-24(17,18)23-25(19,20)22-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyOCBFMRMLYONXSW-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.67
Rot. Bonds16

About [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate

[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate (PubChem CID 534663) has the molecular formula C16H36O7P2 and a molecular weight of 402.41 g/mol. Its IUPAC name is [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
PubChem CID534663
Molecular FormulaC16H36O7P2
Molecular Weight402.41 g/mol
Exact Mass402.19
IUPAC Name[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
SMILESCC(C)CCCCCOP(=O)(O)OP(=O)(O)OCCCCCC(C)C
InChIInChI=1S/C16H36O7P2/c1-15(2)11-7-5-9-13-21-24(17,18)23-25(19,20)22-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyOCBFMRMLYONXSW-UHFFFAOYSA-N
XLogP5.67
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
6-methylheptoxy 6-methylheptyl hydrogen phosphate
CID 171569206
8-methylnonyl diphosphono phosphate
CID 174558463
bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate
CID 141288262
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102
2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
CID 121391964

Frequently Asked Questions

What is the IUPAC name of [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate?
The IUPAC name of [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate (CID 534663) is [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate.
What is the SMILES notation for [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate?
The canonical SMILES for [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate is CC(C)CCCCCOP(=O)(O)OP(=O)(O)OCCCCCC(C)C.
What is the InChIKey of [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate?
The InChIKey is OCBFMRMLYONXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36O7P2/c1-15(2)11-7-5-9-13-21-24(17,18)23-25(19,20)22-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate?
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate has a molecular weight of 402.41 g/mol, XLogP of 5.67, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate is sourced from PubChem (CID 534663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).