3-phenylbut-3-enoic acid

C10H10O2 — CID 10702134

IUPAC3-phenylbut-3-enoic acid
SMILESC=C(CC(=O)O)c1ccccc1
InChIInChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12)
InChIKeyYYGIPLBXWUIPEJ-UHFFFAOYSA-N
MW162.19 g/mol
LogP2.17
Rot. Bonds3

About 3-phenylbut-3-enoic acid

3-phenylbut-3-enoic acid (PubChem CID 10702134) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-phenylbut-3-enoic acid.

Molecular Properties

Compound Name3-phenylbut-3-enoic acid
PubChem CID10702134
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name3-phenylbut-3-enoic acid
SMILESC=C(CC(=O)O)c1ccccc1
InChIInChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12)
InChIKeyYYGIPLBXWUIPEJ-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzoylbut-3-enoic acid
CID 12600140
3-(4-formylphenyl)but-3-enoic acid
CID 124707308
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
4-phenylpent-4-enoic acid;phosphenous acid
CID 175528610
methyl 2-(2-phenylprop-2-enylamino)propanoate
CID 115328198
1-(2-methoxyphenyl)-3-phenylbut-3-en-1-one
CID 67489510
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
3-(furan-2-yl)but-3-enoic acid
CID 117268805
4-oxo-3-phenylbut-3-enoic acid
CID 141159678
3-(4-benzoylphenyl)-3-oxopropanoic acid
CID 170886863
2-methylidene-1-phenylbutan-1-one
CID 11788458

Frequently Asked Questions

What is the IUPAC name of 3-phenylbut-3-enoic acid?
The IUPAC name of 3-phenylbut-3-enoic acid (CID 10702134) is 3-phenylbut-3-enoic acid.
What is the SMILES notation for 3-phenylbut-3-enoic acid?
The canonical SMILES for 3-phenylbut-3-enoic acid is C=C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-phenylbut-3-enoic acid?
The InChIKey is YYGIPLBXWUIPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12).
What are the key properties of 3-phenylbut-3-enoic acid?
3-phenylbut-3-enoic acid has a molecular weight of 162.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbut-3-enoic acid is sourced from PubChem (CID 10702134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).