6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate

C25H54O8P2 — CID 153443822

IUPAC6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCOP(=O)(O)OC(C)C
InChIInChI=1S/C25H54O8P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-34(26,27)31-23-20-17-18-21-24-32-35(28,29)33-25(2)3/h25H,4-24H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyJWZBRHYSPAJBBA-UHFFFAOYSA-N
MW544.65 g/mol
LogP8.70
Rot. Bonds27

About 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate

6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate (PubChem CID 153443822) has the molecular formula C25H54O8P2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
PubChem CID153443822
Molecular FormulaC25H54O8P2
Molecular Weight544.65 g/mol
Exact Mass544.33
IUPAC Name6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCOP(=O)(O)OC(C)C
InChIInChI=1S/C25H54O8P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-34(26,27)31-23-20-17-18-21-24-32-35(28,29)33-25(2)3/h25H,4-24H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyJWZBRHYSPAJBBA-UHFFFAOYSA-N
XLogP8.70
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 58.70
H-Bond Donors ≤ 52
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

hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium
CID 153443823
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
propan-2-yl 9-propan-2-yloxynonyl hydrogen phosphate
CID 90328876
dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
CID 174357558
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019

Frequently Asked Questions

What is the IUPAC name of 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate?
The IUPAC name of 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate (CID 153443822) is 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate?
The canonical SMILES for 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCOP(=O)(O)OC(C)C.
What is the InChIKey of 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate?
The InChIKey is JWZBRHYSPAJBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54O8P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-34(26,27)31-23-20-17-18-21-24-32-35(28,29)33-25(2)3/h25H,4-24H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate?
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate has a molecular weight of 544.65 g/mol, XLogP of 8.70, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 153443822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).