formic acid;2-phenoxyethanol

C9H12O4 — CID 71438669

IUPACformic acid;2-phenoxyethanol
SMILESO=CO.OCCOc1ccccc1
InChIInChI=1S/C8H10O2.CH2O2/c9-6-7-10-8-4-2-1-3-5-8;2-1-3/h1-5,9H,6-7H2;1H,(H,2,3)
InChIKeyQHHUECJNTGIVRN-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.76
Rot. Bonds3

About formic acid;2-phenoxyethanol

formic acid;2-phenoxyethanol (PubChem CID 71438669) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is formic acid;2-phenoxyethanol.

Molecular Properties

Compound Nameformic acid;2-phenoxyethanol
PubChem CID71438669
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameformic acid;2-phenoxyethanol
SMILESO=CO.OCCOc1ccccc1
InChIInChI=1S/C8H10O2.CH2O2/c9-6-7-10-8-4-2-1-3-5-8;2-1-3/h1-5,9H,6-7H2;1H,(H,2,3)
InChIKeyQHHUECJNTGIVRN-UHFFFAOYSA-N
XLogP0.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenoxyethoxy)ethanol
CID 7715
2-(2-phenoxyethoxy)ethanol;hydrate
CID 176895463
CID 162335780
CID 162335780
7-phenoxyheptan-1-ol
CID 15856264
2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 162233537
2-phenoxyethanol;tetradecan-1-ol
CID 118450850
4-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylethenyl]phenyl]benzaldehyde
CID 141459269
benzene;ethane;heptane;methane;2-phenoxyethanol;propane
CID 158024882
4-[4-(N-[4-(2-hydroxyethoxy)phenyl]anilino)phenyl]benzaldehyde
CID 20580224
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
2-(methylamino)ethanol;4-phenoxybutanal
CID 163225392

Frequently Asked Questions

What is the IUPAC name of formic acid;2-phenoxyethanol?
The IUPAC name of formic acid;2-phenoxyethanol (CID 71438669) is formic acid;2-phenoxyethanol.
What is the SMILES notation for formic acid;2-phenoxyethanol?
The canonical SMILES for formic acid;2-phenoxyethanol is O=CO.OCCOc1ccccc1.
What is the InChIKey of formic acid;2-phenoxyethanol?
The InChIKey is QHHUECJNTGIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.CH2O2/c9-6-7-10-8-4-2-1-3-5-8;2-1-3/h1-5,9H,6-7H2;1H,(H,2,3).
What are the key properties of formic acid;2-phenoxyethanol?
formic acid;2-phenoxyethanol has a molecular weight of 184.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-phenoxyethanol is sourced from PubChem (CID 71438669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).