butanoic acid;1-phenylpropane-1,2,3-triol

C13H20O5 — CID 174886420

IUPACbutanoic acid;1-phenylpropane-1,2,3-triol
SMILESCCCC(=O)O.OCC(O)C(O)c1ccccc1
InChIInChI=1S/C9H12O3.C4H8O2/c10-6-8(11)9(12)7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5,8-12H,6H2;2-3H2,1H3,(H,5,6)
InChIKeyFEXBSVSMOSJDHO-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.94
Rot. Bonds5

About butanoic acid;1-phenylpropane-1,2,3-triol

butanoic acid;1-phenylpropane-1,2,3-triol (PubChem CID 174886420) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is butanoic acid;1-phenylpropane-1,2,3-triol.

Molecular Properties

Compound Namebutanoic acid;1-phenylpropane-1,2,3-triol
PubChem CID174886420
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namebutanoic acid;1-phenylpropane-1,2,3-triol
SMILESCCCC(=O)O.OCC(O)C(O)c1ccccc1
InChIInChI=1S/C9H12O3.C4H8O2/c10-6-8(11)9(12)7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5,8-12H,6H2;2-3H2,1H3,(H,5,6)
InChIKeyFEXBSVSMOSJDHO-UHFFFAOYSA-N
XLogP0.94
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
CID 170818789
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 87746367
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128
3-phenylhexane-1,2-diol
CID 139772655
9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid
CID 19809555
CID 173460616
CID 173460616
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
(1R,2R)-1,2-diphenylpentan-1-ol
CID 102474717
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373

Frequently Asked Questions

What is the IUPAC name of butanoic acid;1-phenylpropane-1,2,3-triol?
The IUPAC name of butanoic acid;1-phenylpropane-1,2,3-triol (CID 174886420) is butanoic acid;1-phenylpropane-1,2,3-triol.
What is the SMILES notation for butanoic acid;1-phenylpropane-1,2,3-triol?
The canonical SMILES for butanoic acid;1-phenylpropane-1,2,3-triol is CCCC(=O)O.OCC(O)C(O)c1ccccc1.
What is the InChIKey of butanoic acid;1-phenylpropane-1,2,3-triol?
The InChIKey is FEXBSVSMOSJDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C4H8O2/c10-6-8(11)9(12)7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5,8-12H,6H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;1-phenylpropane-1,2,3-triol?
butanoic acid;1-phenylpropane-1,2,3-triol has a molecular weight of 256.30 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;1-phenylpropane-1,2,3-triol is sourced from PubChem (CID 174886420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).