3-(2-pent-4-enoxyphenyl)prop-2-enoic acid

C14H16O3 — CID 77034106

IUPAC3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
SMILESC=CCCCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C14H16O3/c1-2-3-6-11-17-13-8-5-4-7-12(13)9-10-14(15)16/h2,4-5,7-10H,1,3,6,11H2,(H,15,16)
InChIKeyAIUVYADXKGSSBO-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.13
Rot. Bonds7

About 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid

3-(2-pent-4-enoxyphenyl)prop-2-enoic acid (PubChem CID 77034106) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
PubChem CID77034106
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
SMILESC=CCCCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C14H16O3/c1-2-3-6-11-17-13-8-5-4-7-12(13)9-10-14(15)16/h2,4-5,7-10H,1,3,6,11H2,(H,15,16)
InChIKeyAIUVYADXKGSSBO-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475
3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063028
(E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102730
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
3-(2-prop-2-enoyloxyphenyl)prop-2-enoic acid
CID 57198834
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317
(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616499

Frequently Asked Questions

What is the IUPAC name of 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid (CID 77034106) is 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid is C=CCCCOc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid?
The InChIKey is AIUVYADXKGSSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-3-6-11-17-13-8-5-4-7-12(13)9-10-14(15)16/h2,4-5,7-10H,1,3,6,11H2,(H,15,16).
What are the key properties of 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid?
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pent-4-enoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 77034106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).