3-(3-phenylpropoxycarbonyl)but-3-enoic acid

C14H16O4 — CID 156869818

IUPAC3-(3-phenylpropoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCCc1ccccc1
InChIInChI=1S/C14H16O4/c1-11(10-13(15)16)14(17)18-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,1,5,8-10H2,(H,15,16)
InChIKeyQQEXIPFKCYZDDY-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.19
Rot. Bonds7

About 3-(3-phenylpropoxycarbonyl)but-3-enoic acid

3-(3-phenylpropoxycarbonyl)but-3-enoic acid (PubChem CID 156869818) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(3-phenylpropoxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(3-phenylpropoxycarbonyl)but-3-enoic acid
PubChem CID156869818
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-(3-phenylpropoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCCc1ccccc1
InChIInChI=1S/C14H16O4/c1-11(10-13(15)16)14(17)18-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,1,5,8-10H2,(H,15,16)
InChIKeyQQEXIPFKCYZDDY-UHFFFAOYSA-N
XLogP2.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropoxycarbonyl)but-3-enoic acid?
The IUPAC name of 3-(3-phenylpropoxycarbonyl)but-3-enoic acid (CID 156869818) is 3-(3-phenylpropoxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 3-(3-phenylpropoxycarbonyl)but-3-enoic acid?
The canonical SMILES for 3-(3-phenylpropoxycarbonyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropoxycarbonyl)but-3-enoic acid?
The InChIKey is QQEXIPFKCYZDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-11(10-13(15)16)14(17)18-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,1,5,8-10H2,(H,15,16).
What are the key properties of 3-(3-phenylpropoxycarbonyl)but-3-enoic acid?
3-(3-phenylpropoxycarbonyl)but-3-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropoxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 156869818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).