4-pent-1-enoxycarbonylbenzoic acid

C13H14O4 — CID 139900322

IUPAC4-pent-1-enoxycarbonylbenzoic acid
SMILESCCCC=COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H14O4/c1-2-3-4-9-17-13(16)11-7-5-10(6-8-11)12(14)15/h4-9H,2-3H2,1H3,(H,14,15)
InChIKeyPATGNZNNZQECRH-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.86
Rot. Bonds5

About 4-pent-1-enoxycarbonylbenzoic acid

4-pent-1-enoxycarbonylbenzoic acid (PubChem CID 139900322) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-pent-1-enoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-pent-1-enoxycarbonylbenzoic acid
PubChem CID139900322
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-pent-1-enoxycarbonylbenzoic acid
SMILESCCCC=COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H14O4/c1-2-3-4-9-17-13(16)11-7-5-10(6-8-11)12(14)15/h4-9H,2-3H2,1H3,(H,14,15)
InChIKeyPATGNZNNZQECRH-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-(5-methylhex-1-enoxycarbonyl)benzoic acid
CID 139900256
[(E)-pent-1-enyl] 4-nitrobenzoate
CID 142791042
4-(4-pent-1-enoxyphenyl)benzoic acid
CID 57036300
[(E)-dec-1-enyl] 4-hydroxybenzoate
CID 101322252
[(E)-tridec-1-enyl] 4-hydroxybenzoate
CID 101322280
[(E)-oct-1-enyl] 4-methylbenzoate
CID 101221123
butanal;terephthalic acid
CID 174990552
2-heptadec-1-enoxycarbonylterephthalic acid
CID 54054252
pent-1-enyl carbonobromidate
CID 141324440
undeca-1,9-dienyl 4-methoxybenzoate
CID 54553843
3-chloroprop-1-enyl benzoate
CID 54428210
4-ethylbenzoic acid;formaldehyde
CID 155718391

Frequently Asked Questions

What is the IUPAC name of 4-pent-1-enoxycarbonylbenzoic acid?
The IUPAC name of 4-pent-1-enoxycarbonylbenzoic acid (CID 139900322) is 4-pent-1-enoxycarbonylbenzoic acid.
What is the SMILES notation for 4-pent-1-enoxycarbonylbenzoic acid?
The canonical SMILES for 4-pent-1-enoxycarbonylbenzoic acid is CCCC=COC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-pent-1-enoxycarbonylbenzoic acid?
The InChIKey is PATGNZNNZQECRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-3-4-9-17-13(16)11-7-5-10(6-8-11)12(14)15/h4-9H,2-3H2,1H3,(H,14,15).
What are the key properties of 4-pent-1-enoxycarbonylbenzoic acid?
4-pent-1-enoxycarbonylbenzoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-1-enoxycarbonylbenzoic acid is sourced from PubChem (CID 139900322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).