1-phenoxybutane-1,2-diol

C10H14O3 — CID 19866542

IUPAC1-phenoxybutane-1,2-diol
SMILESCCC(O)C(O)Oc1ccccc1
InChIInChI=1S/C10H14O3/c1-2-9(11)10(12)13-8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3
InChIKeyARAFXTZMKZYSDD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.15
Rot. Bonds4

About 1-phenoxybutane-1,2-diol

1-phenoxybutane-1,2-diol (PubChem CID 19866542) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-phenoxybutane-1,2-diol.

Molecular Properties

Compound Name1-phenoxybutane-1,2-diol
PubChem CID19866542
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-phenoxybutane-1,2-diol
SMILESCCC(O)C(O)Oc1ccccc1
InChIInChI=1S/C10H14O3/c1-2-9(11)10(12)13-8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3
InChIKeyARAFXTZMKZYSDD-UHFFFAOYSA-N
XLogP1.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxypropane-1,2-diol
CID 22140567
1-phenoxyethanol
CID 66611531
1-phenoxyethanol;trihydrate
CID 175915128
chloroform;1-phenoxyethanol
CID 160851082
1,2-dihydroxybutyl benzoate
CID 140652937
anisole;1-phenoxyethanol
CID 143208941
1-phenoxy-2-phenylethanol
CID 54118978
4-methyl-7-phenoxyheptan-3-ol
CID 63562397
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
1-phenoxypropylphosphonic acid
CID 22151507
hydroxy-phenoxy-dipropylphosphanium
CID 69049666
N'-hydroxy-3-phenoxypentanimidamide
CID 43368248

Frequently Asked Questions

What is the IUPAC name of 1-phenoxybutane-1,2-diol?
The IUPAC name of 1-phenoxybutane-1,2-diol (CID 19866542) is 1-phenoxybutane-1,2-diol.
What is the SMILES notation for 1-phenoxybutane-1,2-diol?
The canonical SMILES for 1-phenoxybutane-1,2-diol is CCC(O)C(O)Oc1ccccc1.
What is the InChIKey of 1-phenoxybutane-1,2-diol?
The InChIKey is ARAFXTZMKZYSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-9(11)10(12)13-8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3.
What are the key properties of 1-phenoxybutane-1,2-diol?
1-phenoxybutane-1,2-diol has a molecular weight of 182.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxybutane-1,2-diol is sourced from PubChem (CID 19866542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).