3-(2,6-dimethylphenoxy)phenol;phosphoric acid

C14H20O10P2 — CID 175289306

IUPAC3-(2,6-dimethylphenoxy)phenol;phosphoric acid
SMILESCc1cccc(C)c1Oc1cccc(O)c1.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C14H14O2.2H3O4P/c1-10-5-3-6-11(2)14(10)16-13-8-4-7-12(15)9-13;2*1-5(2,3)4/h3-9,15H,1-2H3;2*(H3,1,2,3,4)
InChIKeyAVPMCMQDFMMNBY-UHFFFAOYSA-N
MW410.25 g/mol
LogP1.94
Rot. Bonds2

About 3-(2,6-dimethylphenoxy)phenol;phosphoric acid

3-(2,6-dimethylphenoxy)phenol;phosphoric acid (PubChem CID 175289306) has the molecular formula C14H20O10P2 and a molecular weight of 410.25 g/mol. Its IUPAC name is 3-(2,6-dimethylphenoxy)phenol;phosphoric acid.

Molecular Properties

Compound Name3-(2,6-dimethylphenoxy)phenol;phosphoric acid
PubChem CID175289306
Molecular FormulaC14H20O10P2
Molecular Weight410.25 g/mol
Exact Mass410.05
IUPAC Name3-(2,6-dimethylphenoxy)phenol;phosphoric acid
SMILESCc1cccc(C)c1Oc1cccc(O)c1.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C14H14O2.2H3O4P/c1-10-5-3-6-11(2)14(10)16-13-8-4-7-12(15)9-13;2*1-5(2,3)4/h3-9,15H,1-2H3;2*(H3,1,2,3,4)
InChIKeyAVPMCMQDFMMNBY-UHFFFAOYSA-N
XLogP1.94
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.25
LogP ≤ 51.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,6-dimethylphenoxy)ethoxy]phenol
CID 39359626
benzene-1,3-diol;phosphoric acid
CID 87069465
benzene-1,3-diol;phosphoric acid
CID 66603395
(3-hydroxyphenoxy) dihydrogen phosphate
CID 150935561
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
phosphoric acid;tris(1,2,3-trimethylbenzene)
CID 175926272
3-[(2,3,5,6-tetrachloro-4-pyridinyl)oxy]phenol
CID 86257010
sodium 3-methoxyphenol
CID 19079440
ethane;3-methoxyphenol
CID 142018283
CID 87675096
CID 87675096
5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione
CID 14617994
5-(2,6-dimethylphenoxy)isoindole-1,3-dione
CID 141180477

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenoxy)phenol;phosphoric acid?
The IUPAC name of 3-(2,6-dimethylphenoxy)phenol;phosphoric acid (CID 175289306) is 3-(2,6-dimethylphenoxy)phenol;phosphoric acid.
What is the SMILES notation for 3-(2,6-dimethylphenoxy)phenol;phosphoric acid?
The canonical SMILES for 3-(2,6-dimethylphenoxy)phenol;phosphoric acid is Cc1cccc(C)c1Oc1cccc(O)c1.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 3-(2,6-dimethylphenoxy)phenol;phosphoric acid?
The InChIKey is AVPMCMQDFMMNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.2H3O4P/c1-10-5-3-6-11(2)14(10)16-13-8-4-7-12(15)9-13;2*1-5(2,3)4/h3-9,15H,1-2H3;2*(H3,1,2,3,4).
What are the key properties of 3-(2,6-dimethylphenoxy)phenol;phosphoric acid?
3-(2,6-dimethylphenoxy)phenol;phosphoric acid has a molecular weight of 410.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenoxy)phenol;phosphoric acid is sourced from PubChem (CID 175289306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).