2-hydroxyethyl dihydrogen phosphate;4-octylphenol

C16H29O6P — CID 170173418

IUPAC2-hydroxyethyl dihydrogen phosphate;4-octylphenol
SMILESCCCCCCCCc1ccc(O)cc1.O=P(O)(O)OCCO
InChIInChI=1S/C14H22O.C2H7O5P/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;3-1-2-7-8(4,5)6/h9-12,15H,2-8H2,1H3;3H,1-2H2,(H2,4,5,6)
InChIKeyQSFBSCBLQCCGMZ-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.38
Rot. Bonds10

About 2-hydroxyethyl dihydrogen phosphate;4-octylphenol

2-hydroxyethyl dihydrogen phosphate;4-octylphenol (PubChem CID 170173418) has the molecular formula C16H29O6P and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-hydroxyethyl dihydrogen phosphate;4-octylphenol.

Molecular Properties

Compound Name2-hydroxyethyl dihydrogen phosphate;4-octylphenol
PubChem CID170173418
Molecular FormulaC16H29O6P
Molecular Weight348.38 g/mol
Exact Mass348.17
IUPAC Name2-hydroxyethyl dihydrogen phosphate;4-octylphenol
SMILESCCCCCCCCc1ccc(O)cc1.O=P(O)(O)OCCO
InChIInChI=1S/C14H22O.C2H7O5P/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;3-1-2-7-8(4,5)6/h9-12,15H,2-8H2,1H3;3H,1-2H2,(H2,4,5,6)
InChIKeyQSFBSCBLQCCGMZ-UHFFFAOYSA-N
XLogP3.38
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

tris(4-nonylphenol);phosphoric acid
CID 71361187
2-(2-hydroxyethoxy)ethanol;4-octylphenol
CID 158887559
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl dihydrogen phosphate;4-octylphenol?
The IUPAC name of 2-hydroxyethyl dihydrogen phosphate;4-octylphenol (CID 170173418) is 2-hydroxyethyl dihydrogen phosphate;4-octylphenol.
What is the SMILES notation for 2-hydroxyethyl dihydrogen phosphate;4-octylphenol?
The canonical SMILES for 2-hydroxyethyl dihydrogen phosphate;4-octylphenol is CCCCCCCCc1ccc(O)cc1.O=P(O)(O)OCCO.
What is the InChIKey of 2-hydroxyethyl dihydrogen phosphate;4-octylphenol?
The InChIKey is QSFBSCBLQCCGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C2H7O5P/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;3-1-2-7-8(4,5)6/h9-12,15H,2-8H2,1H3;3H,1-2H2,(H2,4,5,6).
What are the key properties of 2-hydroxyethyl dihydrogen phosphate;4-octylphenol?
2-hydroxyethyl dihydrogen phosphate;4-octylphenol has a molecular weight of 348.38 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl dihydrogen phosphate;4-octylphenol is sourced from PubChem (CID 170173418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).