ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium

C18H46O17P4Ti — CID 87947601

IUPACethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
SMILESCCCCCCCCOP(=O)(O)OP(=O)(O)O.CCCCCCCCOP(=O)(O)OP(=O)(O)O.O=[Ti].OCCO
InChIInChI=1S/2C8H20O7P2.C2H6O2.O.Ti/c2*1-2-3-4-5-6-7-8-14-17(12,13)15-16(9,10)11;3-1-2-4;;/h2*2-8H2,1H3,(H,12,13)(H2,9,10,11);3-4H,1-2H2;;
InChIKeyGCDRSAIPNJTIQO-UHFFFAOYSA-N
MW706.31 g/mol
LogP4.00
Rot. Bonds21

About ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium

ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium (PubChem CID 87947601) has the molecular formula C18H46O17P4Ti and a molecular weight of 706.31 g/mol. Its IUPAC name is ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium.

Molecular Properties

Compound Nameethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
PubChem CID87947601
Molecular FormulaC18H46O17P4Ti
Molecular Weight706.31 g/mol
Exact Mass706.12
IUPAC Nameethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
SMILESCCCCCCCCOP(=O)(O)OP(=O)(O)O.CCCCCCCCOP(=O)(O)OP(=O)(O)O.O=[Ti].OCCO
InChIInChI=1S/2C8H20O7P2.C2H6O2.O.Ti/c2*1-2-3-4-5-6-7-8-14-17(12,13)15-16(9,10)11;3-1-2-4;;/h2*2-8H2,1H3,(H,12,13)(H2,9,10,11);3-4H,1-2H2;;
InChIKeyGCDRSAIPNJTIQO-UHFFFAOYSA-N
XLogP4.00
TPSA284.11 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.31
LogP ≤ 54.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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

[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium
CID 87708864
butyl phosphono hydrogen phosphate
CID 22278195
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
azane;hexadecyl 2-hydroxyethyl hydrogen phosphate
CID 173341052
dioctyl hydrogen phosphate;zinc
CID 20743274
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium?
The IUPAC name of ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium (CID 87947601) is ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium.
What is the SMILES notation for ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium?
The canonical SMILES for ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium is CCCCCCCCOP(=O)(O)OP(=O)(O)O.CCCCCCCCOP(=O)(O)OP(=O)(O)O.O=[Ti].OCCO.
What is the InChIKey of ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium?
The InChIKey is GCDRSAIPNJTIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H20O7P2.C2H6O2.O.Ti/c2*1-2-3-4-5-6-7-8-14-17(12,13)15-16(9,10)11;3-1-2-4;;/h2*2-8H2,1H3,(H,12,13)(H2,9,10,11);3-4H,1-2H2;;.
What are the key properties of ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium?
ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium has a molecular weight of 706.31 g/mol, XLogP of 4.00, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium is sourced from PubChem (CID 87947601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).