3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid

C26H34O4 — CID 159639456

IUPAC3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C=CC(=O)O)cc1.CC(C)(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18O2.C13H16O2/c2*1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-5,7-8H,6,9H2,1-3H3,(H,14,15);4-9H,1-3H3,(H,14,15)
InChIKeyMQDWSPNIRWJCRO-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.08
Rot. Bonds5

About 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid

3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid (PubChem CID 159639456) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
PubChem CID159639456
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C=CC(=O)O)cc1.CC(C)(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18O2.C13H16O2/c2*1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-5,7-8H,6,9H2,1-3H3,(H,14,15);4-9H,1-3H3,(H,14,15)
InChIKeyMQDWSPNIRWJCRO-UHFFFAOYSA-N
XLogP6.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169482235
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834
(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
CID 95457618
(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
CID 70367764
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
CID 175600586
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid
CID 116992074
3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
CID 170477084
3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
CID 20989085

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid (CID 159639456) is 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid is CC(C)(C)c1ccc(C=CC(=O)O)cc1.CC(C)(C)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid?
The InChIKey is MQDWSPNIRWJCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C13H16O2/c2*1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-5,7-8H,6,9H2,1-3H3,(H,14,15);4-9H,1-3H3,(H,14,15).
What are the key properties of 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid?
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid has a molecular weight of 410.55 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid is sourced from PubChem (CID 159639456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).