carbonic acid;1-phenylpropane-1,1-diol

C10H14O5 — CID 158239997

IUPACcarbonic acid;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=C(O)O
InChIInChI=1S/C9H12O2.CH2O3/c1-2-9(10,11)8-6-4-3-5-7-8;2-1(3)4/h3-7,10-11H,2H2,1H3;(H2,2,3,4)
InChIKeyGFKVFUMVTMBYLD-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.46
Rot. Bonds2

About carbonic acid;1-phenylpropane-1,1-diol

carbonic acid;1-phenylpropane-1,1-diol (PubChem CID 158239997) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is carbonic acid;1-phenylpropane-1,1-diol.

Molecular Properties

Compound Namecarbonic acid;1-phenylpropane-1,1-diol
PubChem CID158239997
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namecarbonic acid;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=C(O)O
InChIInChI=1S/C9H12O2.CH2O3/c1-2-9(10,11)8-6-4-3-5-7-8;2-1(3)4/h3-7,10-11H,2H2,1H3;(H2,2,3,4)
InChIKeyGFKVFUMVTMBYLD-UHFFFAOYSA-N
XLogP1.46
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.46
H-Bond Donors ≤ 54
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

bis(1-phenylpropane-1,1-diol);phosphoric acid
CID 175284612
aniline;1-phenylpropane-1,1-diol
CID 159835517
1-phenylpropane-1,1-diol;tetrakis(hydroxymethyl)phosphanium
CID 174332580
diphenyl carbonate;phenol;1-phenylpropane-1,1-diol
CID 174410153
4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol
CID 174730907
phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
CID 174749321
4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
CID 13396368
5-ethyl-5-hydroxy-4-methyl-4-phenylheptan-3-one
CID 145233914
azepan-2-one;1-phenylpropane-1,1-diol
CID 174768903
1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
2-chloro-2-phenylbutanoyl chloride
CID 174602040
4-ethyl-4-phenylhexan-3-one
CID 63083231

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-phenylpropane-1,1-diol?
The IUPAC name of carbonic acid;1-phenylpropane-1,1-diol (CID 158239997) is carbonic acid;1-phenylpropane-1,1-diol.
What is the SMILES notation for carbonic acid;1-phenylpropane-1,1-diol?
The canonical SMILES for carbonic acid;1-phenylpropane-1,1-diol is CCC(O)(O)c1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;1-phenylpropane-1,1-diol?
The InChIKey is GFKVFUMVTMBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.CH2O3/c1-2-9(10,11)8-6-4-3-5-7-8;2-1(3)4/h3-7,10-11H,2H2,1H3;(H2,2,3,4).
What are the key properties of carbonic acid;1-phenylpropane-1,1-diol?
carbonic acid;1-phenylpropane-1,1-diol has a molecular weight of 214.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-phenylpropane-1,1-diol is sourced from PubChem (CID 158239997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).