1-phenoxyethanol;trihydrate

C8H16O5 — CID 175915128

IUPAC1-phenoxyethanol;trihydrate
SMILESCC(O)Oc1ccccc1.O.O.O
InChIInChI=1S/C8H10O2.3H2O/c1-7(9)10-8-5-3-2-4-6-8;;;/h2-7,9H,1H3;3*1H2
InChIKeyWUZSWUFODZGACN-UHFFFAOYSA-N
MW192.21 g/mol
LogP-1.07
Rot. Bonds2

About 1-phenoxyethanol;trihydrate

1-phenoxyethanol;trihydrate (PubChem CID 175915128) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-phenoxyethanol;trihydrate.

Molecular Properties

Compound Name1-phenoxyethanol;trihydrate
PubChem CID175915128
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name1-phenoxyethanol;trihydrate
SMILESCC(O)Oc1ccccc1.O.O.O
InChIInChI=1S/C8H10O2.3H2O/c1-7(9)10-8-5-3-2-4-6-8;;;/h2-7,9H,1H3;3*1H2
InChIKeyWUZSWUFODZGACN-UHFFFAOYSA-N
XLogP-1.07
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-phenoxyethanol
CID 66611531
chloroform;1-phenoxyethanol
CID 160851082
anisole;1-phenoxyethanol
CID 143208941
magnesium;1-phenoxyethanol;sulfate
CID 159781449
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
1-phenoxyethanol;2-phenylethanol
CID 70376198
azane;aziridin-2-ol;1-phenoxyethanol
CID 20544565
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]anilino)phenoxy]ethanol
CID 71095161
1-phenoxypropane-1,2-diol
CID 22140567
3-hydroxy-4-phenoxypentanenitrile
CID 23310615
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]-4-phenylanilino)phenoxy]ethanol
CID 71095144
1-phenoxybutane-1,2-diol
CID 19866542

Frequently Asked Questions

What is the IUPAC name of 1-phenoxyethanol;trihydrate?
The IUPAC name of 1-phenoxyethanol;trihydrate (CID 175915128) is 1-phenoxyethanol;trihydrate.
What is the SMILES notation for 1-phenoxyethanol;trihydrate?
The canonical SMILES for 1-phenoxyethanol;trihydrate is CC(O)Oc1ccccc1.O.O.O.
What is the InChIKey of 1-phenoxyethanol;trihydrate?
The InChIKey is WUZSWUFODZGACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.3H2O/c1-7(9)10-8-5-3-2-4-6-8;;;/h2-7,9H,1H3;3*1H2.
What are the key properties of 1-phenoxyethanol;trihydrate?
1-phenoxyethanol;trihydrate has a molecular weight of 192.21 g/mol, XLogP of -1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyethanol;trihydrate is sourced from PubChem (CID 175915128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).