2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol

C14H18O8 — CID 174902011

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OCCc1ccccc1
InChIInChI=1S/C8H10O.C6H8O7/c9-7-6-8-4-2-1-3-5-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-5,9H,6-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDTZRGAYECIWDBH-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.03
Rot. Bonds7

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol

2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol (PubChem CID 174902011) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol
PubChem CID174902011
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OCCc1ccccc1
InChIInChI=1S/C8H10O.C6H8O7/c9-7-6-8-4-2-1-3-5-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-5,9H,6-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDTZRGAYECIWDBH-UHFFFAOYSA-N
XLogP-0.03
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6E)-6,8-dimethyl-9-phenylnon-6-en-1-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 9931928
L-731128
CID 9889873
2-Benzyl-2-hydroxybutanedioic acid
CID 152197
2-Benzylmalic acid
CID 11229827
3-Benzylmalate
CID 22022899
2-Benzyl-2-hydroxybutanedioate
CID 22915920
(2R,3S)-2-hydroxy-3-phenylbutanedioic acid
CID 44423278
2-Hydroxy-2-(2-phenylethyl)butanedioic acid
CID 127029349
Disodium;2-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)butanedioate
CID 160265143
3-Benzylmalic acid
CID 22022900
Hydroxybenzyltartaric acid
CID 129650150
(s)-a-Benzylmalic acid
CID 21152552

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol (CID 174902011) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol is O=C(O)CC(O)(CC(=O)O)C(=O)O.OCCc1ccccc1.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol?
The InChIKey is DTZRGAYECIWDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C6H8O7/c9-7-6-8-4-2-1-3-5-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-5,9H,6-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol has a molecular weight of 314.29 g/mol, XLogP of -0.03, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylethanol is sourced from PubChem (CID 174902011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).