4-(4-but-3-enoyloxypentyl)benzoic acid

C16H20O4 — CID 67841942

IUPAC4-(4-but-3-enoyloxypentyl)benzoic acid
SMILESC=CCC(=O)OC(C)CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20O4/c1-3-5-15(17)20-12(2)6-4-7-13-8-10-14(11-9-13)16(18)19/h3,8-12H,1,4-7H2,2H3,(H,18,19)
InChIKeyHDNFKDKNYNRLMD-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.22
Rot. Bonds8

About 4-(4-but-3-enoyloxypentyl)benzoic acid

4-(4-but-3-enoyloxypentyl)benzoic acid (PubChem CID 67841942) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-(4-but-3-enoyloxypentyl)benzoic acid.

Molecular Properties

Compound Name4-(4-but-3-enoyloxypentyl)benzoic acid
PubChem CID67841942
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-(4-but-3-enoyloxypentyl)benzoic acid
SMILESC=CCC(=O)OC(C)CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20O4/c1-3-5-15(17)20-12(2)6-4-7-13-8-10-14(11-9-13)16(18)19/h3,8-12H,1,4-7H2,2H3,(H,18,19)
InChIKeyHDNFKDKNYNRLMD-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-enoyloxypentyl)benzoic acid?
The IUPAC name of 4-(4-but-3-enoyloxypentyl)benzoic acid (CID 67841942) is 4-(4-but-3-enoyloxypentyl)benzoic acid.
What is the SMILES notation for 4-(4-but-3-enoyloxypentyl)benzoic acid?
The canonical SMILES for 4-(4-but-3-enoyloxypentyl)benzoic acid is C=CCC(=O)OC(C)CCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-but-3-enoyloxypentyl)benzoic acid?
The InChIKey is HDNFKDKNYNRLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-5-15(17)20-12(2)6-4-7-13-8-10-14(11-9-13)16(18)19/h3,8-12H,1,4-7H2,2H3,(H,18,19).
What are the key properties of 4-(4-but-3-enoyloxypentyl)benzoic acid?
4-(4-but-3-enoyloxypentyl)benzoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-enoyloxypentyl)benzoic acid is sourced from PubChem (CID 67841942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).