1-phenoxyethanol

C16H20O4 — CID 66611531

IUPAC1-phenoxyethanol
SMILESCC(O)Oc1ccccc1.CC(O)Oc1ccccc1
InChIInChI=1S/2C8H10O2/c2*1-7(9)10-8-5-3-2-4-6-8/h2*2-7,9H,1H3
InChIKeyRJURRZFUWSRXDY-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.81
Rot. Bonds4

About 1-phenoxyethanol

1-phenoxyethanol (PubChem CID 66611531) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-phenoxyethanol.

Molecular Properties

Compound Name1-phenoxyethanol
PubChem CID66611531
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-phenoxyethanol
SMILESCC(O)Oc1ccccc1.CC(O)Oc1ccccc1
InChIInChI=1S/2C8H10O2/c2*1-7(9)10-8-5-3-2-4-6-8/h2*2-7,9H,1H3
InChIKeyRJURRZFUWSRXDY-UHFFFAOYSA-N
XLogP2.81
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxyethanol;trihydrate
CID 175915128
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
azane;aziridin-2-ol;1-phenoxyethanol
CID 20544565
1-phenoxyethanol;2-phenylethanol
CID 70376198
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]anilino)phenoxy]ethanol
CID 71095161
1-phenoxypropane-1,2-diol
CID 22140567
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]-4-phenylanilino)phenoxy]ethanol
CID 71095144
1-phenoxybutane-1,2-diol
CID 19866542
1-amino-4-methyl-1-phenoxypentan-2-ol
CID 20505639

Frequently Asked Questions

What is the IUPAC name of 1-phenoxyethanol?
The IUPAC name of 1-phenoxyethanol (CID 66611531) is 1-phenoxyethanol.
What is the SMILES notation for 1-phenoxyethanol?
The canonical SMILES for 1-phenoxyethanol is CC(O)Oc1ccccc1.CC(O)Oc1ccccc1.
What is the InChIKey of 1-phenoxyethanol?
The InChIKey is RJURRZFUWSRXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O2/c2*1-7(9)10-8-5-3-2-4-6-8/h2*2-7,9H,1H3.
What are the key properties of 1-phenoxyethanol?
1-phenoxyethanol has a molecular weight of 276.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyethanol is sourced from PubChem (CID 66611531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).