(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid

C16H22O4 — CID 9149606

IUPAC(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1ccc(/C=C/C(=O)O)cc1OCC
InChIInChI=1S/C16H22O4/c1-3-5-6-11-20-14-9-7-13(8-10-16(17)18)12-15(14)19-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b10-8+
InChIKeyXTXWRBJPJWMDQU-CSKARUKUSA-N
MW278.35 g/mol
LogP3.75
Rot. Bonds9

About (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid

(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid (PubChem CID 9149606) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
PubChem CID9149606
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1ccc(/C=C/C(=O)O)cc1OCC
InChIInChI=1S/C16H22O4/c1-3-5-6-11-20-14-9-7-13(8-10-16(17)18)12-15(14)19-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b10-8+
InChIKeyXTXWRBJPJWMDQU-CSKARUKUSA-N
XLogP3.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.75
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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Related Compounds

3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
CID 67577148
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
CID 54533769
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22687619
(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 177472984
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid (CID 9149606) is (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid is CCCCCOc1ccc(/C=C/C(=O)O)cc1OCC.
What is the InChIKey of (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid?
The InChIKey is XTXWRBJPJWMDQU-CSKARUKUSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-6-11-20-14-9-7-13(8-10-16(17)18)12-15(14)19-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b10-8+.
What are the key properties of (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid?
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 9149606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).