3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid

C16H20O4 — CID 77034133

IUPAC3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid
SMILESC=CCCOc1cc(OCCC)ccc1C=CC(=O)O
InChIInChI=1S/C16H20O4/c1-3-5-11-20-15-12-14(19-10-4-2)8-6-13(15)7-9-16(17)18/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,17,18)
InChIKeyMFVDXVQQVURPQX-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.53
Rot. Bonds9

About 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid

3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid (PubChem CID 77034133) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid
PubChem CID77034133
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid
SMILESC=CCCOc1cc(OCCC)ccc1C=CC(=O)O
InChIInChI=1S/C16H20O4/c1-3-5-11-20-15-12-14(19-10-4-2)8-6-13(15)7-9-16(17)18/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,17,18)
InChIKeyMFVDXVQQVURPQX-UHFFFAOYSA-N
XLogP3.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-[2-(2-fluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 80694777
(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472411
(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 60923213
(E)-3-[2-(cyanomethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472410
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid (CID 77034133) is 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid is C=CCCOc1cc(OCCC)ccc1C=CC(=O)O.
What is the InChIKey of 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid?
The InChIKey is MFVDXVQQVURPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-5-11-20-15-12-14(19-10-4-2)8-6-13(15)7-9-16(17)18/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,17,18).
What are the key properties of 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid?
3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 77034133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).