6-hydroxyheptadecyl phosphono hydrogen phosphate

C17H38O8P2 — CID 57070151

IUPAC6-hydroxyheptadecyl phosphono hydrogen phosphate
SMILESCCCCCCCCCCCC(O)CCCCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C17H38O8P2/c1-2-3-4-5-6-7-8-9-11-14-17(18)15-12-10-13-16-24-27(22,23)25-26(19,20)21/h17-18H,2-16H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyZCDCDHWXLXVDAJ-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.05
Rot. Bonds19

About 6-hydroxyheptadecyl phosphono hydrogen phosphate

6-hydroxyheptadecyl phosphono hydrogen phosphate (PubChem CID 57070151) has the molecular formula C17H38O8P2 and a molecular weight of 432.43 g/mol. Its IUPAC name is 6-hydroxyheptadecyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name6-hydroxyheptadecyl phosphono hydrogen phosphate
PubChem CID57070151
Molecular FormulaC17H38O8P2
Molecular Weight432.43 g/mol
Exact Mass432.20
IUPAC Name6-hydroxyheptadecyl phosphono hydrogen phosphate
SMILESCCCCCCCCCCCC(O)CCCCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C17H38O8P2/c1-2-3-4-5-6-7-8-9-11-14-17(18)15-12-10-13-16-24-27(22,23)25-26(19,20)21/h17-18H,2-16H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyZCDCDHWXLXVDAJ-UHFFFAOYSA-N
XLogP5.05
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

butyl phosphono hydrogen phosphate
CID 22278195
ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
CID 87947601
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501
dioctyl hydrogen phosphate;zinc
CID 20743274
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyheptadecyl phosphono hydrogen phosphate?
The IUPAC name of 6-hydroxyheptadecyl phosphono hydrogen phosphate (CID 57070151) is 6-hydroxyheptadecyl phosphono hydrogen phosphate.
What is the SMILES notation for 6-hydroxyheptadecyl phosphono hydrogen phosphate?
The canonical SMILES for 6-hydroxyheptadecyl phosphono hydrogen phosphate is CCCCCCCCCCCC(O)CCCCCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 6-hydroxyheptadecyl phosphono hydrogen phosphate?
The InChIKey is ZCDCDHWXLXVDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38O8P2/c1-2-3-4-5-6-7-8-9-11-14-17(18)15-12-10-13-16-24-27(22,23)25-26(19,20)21/h17-18H,2-16H2,1H3,(H,22,23)(H2,19,20,21).
What are the key properties of 6-hydroxyheptadecyl phosphono hydrogen phosphate?
6-hydroxyheptadecyl phosphono hydrogen phosphate has a molecular weight of 432.43 g/mol, XLogP of 5.05, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyheptadecyl phosphono hydrogen phosphate is sourced from PubChem (CID 57070151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).