3-octan-3-yloxyoctane;phosphoric acid

C16H37O5P — CID 118002382

IUPAC3-octan-3-yloxyoctane;phosphoric acid
SMILESCCCCCC(CC)OC(CC)CCCCC.O=P(O)(O)O
InChIInChI=1S/C16H34O.H3O4P/c1-5-9-11-13-15(7-3)17-16(8-4)14-12-10-6-2;1-5(2,3)4/h15-16H,5-14H2,1-4H3;(H3,1,2,3,4)
InChIKeyWINNAQPPHLPJIC-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.79
Rot. Bonds12

About 3-octan-3-yloxyoctane;phosphoric acid

3-octan-3-yloxyoctane;phosphoric acid (PubChem CID 118002382) has the molecular formula C16H37O5P and a molecular weight of 340.44 g/mol. Its IUPAC name is 3-octan-3-yloxyoctane;phosphoric acid.

Molecular Properties

Compound Name3-octan-3-yloxyoctane;phosphoric acid
PubChem CID118002382
Molecular FormulaC16H37O5P
Molecular Weight340.44 g/mol
Exact Mass340.24
IUPAC Name3-octan-3-yloxyoctane;phosphoric acid
SMILESCCCCCC(CC)OC(CC)CCCCC.O=P(O)(O)O
InChIInChI=1S/C16H34O.H3O4P/c1-5-9-11-13-15(7-3)17-16(8-4)14-12-10-6-2;1-5(2,3)4/h15-16H,5-14H2,1-4H3;(H3,1,2,3,4)
InChIKeyWINNAQPPHLPJIC-UHFFFAOYSA-N
XLogP4.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
copper;octan-3-yl dihydrogen phosphate
CID 174493101
didecan-3-yl hydrogen phosphate
CID 22497654
trioctan-3-yl phosphate
CID 22497520
pentadecan-6-yl dihydrogen phosphate
CID 22719349
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
azane;decan-5-yl dihydrogen phosphate
CID 88685768
disodium;octan-3-yl phosphate
CID 87948378
3-hydroperoxyoctane
CID 22268892

Frequently Asked Questions

What is the IUPAC name of 3-octan-3-yloxyoctane;phosphoric acid?
The IUPAC name of 3-octan-3-yloxyoctane;phosphoric acid (CID 118002382) is 3-octan-3-yloxyoctane;phosphoric acid.
What is the SMILES notation for 3-octan-3-yloxyoctane;phosphoric acid?
The canonical SMILES for 3-octan-3-yloxyoctane;phosphoric acid is CCCCCC(CC)OC(CC)CCCCC.O=P(O)(O)O.
What is the InChIKey of 3-octan-3-yloxyoctane;phosphoric acid?
The InChIKey is WINNAQPPHLPJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.H3O4P/c1-5-9-11-13-15(7-3)17-16(8-4)14-12-10-6-2;1-5(2,3)4/h15-16H,5-14H2,1-4H3;(H3,1,2,3,4).
What are the key properties of 3-octan-3-yloxyoctane;phosphoric acid?
3-octan-3-yloxyoctane;phosphoric acid has a molecular weight of 340.44 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-3-yloxyoctane;phosphoric acid is sourced from PubChem (CID 118002382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).