3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid

C13H16O3 — CID 170477084

IUPAC3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C=CCCO)cc1
InChIInChI=1S/C13H16O3/c14-10-2-1-3-11-4-6-12(7-5-11)8-9-13(15)16/h1,3-7,14H,2,8-10H2,(H,15,16)
InChIKeySYNPEOZRWWOJLF-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.10
Rot. Bonds6

About 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid

3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid (PubChem CID 170477084) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
PubChem CID170477084
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C=CCCO)cc1
InChIInChI=1S/C13H16O3/c14-10-2-1-3-11-4-6-12(7-5-11)8-9-13(15)16/h1,3-7,14H,2,8-10H2,(H,15,16)
InChIKeySYNPEOZRWWOJLF-UHFFFAOYSA-N
XLogP2.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(4-hydroxybut-1-enyl)phenyl]butanoic acid
CID 170477380
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
CID 170479159
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169482235
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
5-[4-(6-aminohex-1-enyl)phenyl]pentanoic acid
CID 54326836
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
5-(4-hydroxyphenyl)pent-4-enoic acid
CID 67881983
(E)-5-phenylpent-4-enoic acid
CID 5370650
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
(Z)-4-(4-chlorophenyl)but-3-en-1-ol
CID 117268088
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid (CID 170477084) is 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid is O=C(O)CCc1ccc(C=CCCO)cc1.
What is the InChIKey of 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid?
The InChIKey is SYNPEOZRWWOJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-10-2-1-3-11-4-6-12(7-5-11)8-9-13(15)16/h1,3-7,14H,2,8-10H2,(H,15,16).
What are the key properties of 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid?
3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid is sourced from PubChem (CID 170477084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).