benzoic acid;1-phenoxypropan-2-ol

C16H18O4 — CID 70185912

IUPACbenzoic acid;1-phenoxypropan-2-ol
SMILESCC(O)COc1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H12O2.C7H6O2/c1-8(10)7-11-9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6/h2-6,8,10H,7H2,1H3;1-5H,(H,8,9)
InChIKeyAKEYNRNPUZXASQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.83
Rot. Bonds4

About benzoic acid;1-phenoxypropan-2-ol

benzoic acid;1-phenoxypropan-2-ol (PubChem CID 70185912) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is benzoic acid;1-phenoxypropan-2-ol.

Molecular Properties

Compound Namebenzoic acid;1-phenoxypropan-2-ol
PubChem CID70185912
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namebenzoic acid;1-phenoxypropan-2-ol
SMILESCC(O)COc1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H12O2.C7H6O2/c1-8(10)7-11-9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6/h2-6,8,10H,7H2,1H3;1-5H,(H,8,9)
InChIKeyAKEYNRNPUZXASQ-UHFFFAOYSA-N
XLogP2.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;1-phenoxypropan-2-ol;propane
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5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
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1-ethoxypropan-2-ol;1-phenoxypropan-2-ol
CID 70813597
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 67710073
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
CID 174975756
1-phenoxypropan-2-yl benzoate
CID 59854364
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
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benzoic acid;butane-1,3-diol
CID 66626965

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-phenoxypropan-2-ol?
The IUPAC name of benzoic acid;1-phenoxypropan-2-ol (CID 70185912) is benzoic acid;1-phenoxypropan-2-ol.
What is the SMILES notation for benzoic acid;1-phenoxypropan-2-ol?
The canonical SMILES for benzoic acid;1-phenoxypropan-2-ol is CC(O)COc1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-phenoxypropan-2-ol?
The InChIKey is AKEYNRNPUZXASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C7H6O2/c1-8(10)7-11-9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6/h2-6,8,10H,7H2,1H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;1-phenoxypropan-2-ol?
benzoic acid;1-phenoxypropan-2-ol has a molecular weight of 274.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-phenoxypropan-2-ol is sourced from PubChem (CID 70185912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).