acetic acid;2-phenylpropane-1,1-diol

C13H20O6 — CID 57375719

IUPACacetic acid;2-phenylpropane-1,1-diol
SMILESCC(=O)O.CC(=O)O.CC(c1ccccc1)C(O)O
InChIInChI=1S/C9H12O2.2C2H4O2/c1-7(9(10)11)8-5-3-2-4-6-8;2*1-2(3)4/h2-7,9-11H,1H3;2*1H3,(H,3,4)
InChIKeyUPOYXUJMVDTYAG-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.28
Rot. Bonds2

About acetic acid;2-phenylpropane-1,1-diol

acetic acid;2-phenylpropane-1,1-diol (PubChem CID 57375719) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is acetic acid;2-phenylpropane-1,1-diol.

Molecular Properties

Compound Nameacetic acid;2-phenylpropane-1,1-diol
PubChem CID57375719
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameacetic acid;2-phenylpropane-1,1-diol
SMILESCC(=O)O.CC(=O)O.CC(c1ccccc1)C(O)O
InChIInChI=1S/C9H12O2.2C2H4O2/c1-7(9(10)11)8-5-3-2-4-6-8;2*1-2(3)4/h2-7,9-11H,1H3;2*1H3,(H,3,4)
InChIKeyUPOYXUJMVDTYAG-UHFFFAOYSA-N
XLogP1.28
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.28
H-Bond Donors ≤ 54
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

acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
acetic acid;cumene
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(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
2-methyl-3-phenylbutanoic acid
CID 29759
2-acetyl-3-phenylbutanoic acid
CID 12561389
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
2-methyl-3-phenylbutanal
CID 3024886
(1S)-1-amino-2-phenylpropan-1-ol
CID 130442875
(3R)-2-methyl-3-phenylbutanamide
CID 140836270
3-hydroxy-2-methylidene-4-phenylpentanoic acid
CID 15082521

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-phenylpropane-1,1-diol?
The IUPAC name of acetic acid;2-phenylpropane-1,1-diol (CID 57375719) is acetic acid;2-phenylpropane-1,1-diol.
What is the SMILES notation for acetic acid;2-phenylpropane-1,1-diol?
The canonical SMILES for acetic acid;2-phenylpropane-1,1-diol is CC(=O)O.CC(=O)O.CC(c1ccccc1)C(O)O.
What is the InChIKey of acetic acid;2-phenylpropane-1,1-diol?
The InChIKey is UPOYXUJMVDTYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.2C2H4O2/c1-7(9(10)11)8-5-3-2-4-6-8;2*1-2(3)4/h2-7,9-11H,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;2-phenylpropane-1,1-diol?
acetic acid;2-phenylpropane-1,1-diol has a molecular weight of 272.30 g/mol, XLogP of 1.28, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-phenylpropane-1,1-diol is sourced from PubChem (CID 57375719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).