3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid

C15H18O5 — CID 77034144

IUPAC3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESC=CCCOc1c(OC)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C15H18O5/c1-4-5-8-20-15-12(18-2)9-11(6-7-14(16)17)10-13(15)19-3/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyZWCCOGZZYQOGFI-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.76
Rot. Bonds8

About 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid

3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 77034144) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID77034144
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESC=CCCOc1c(OC)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C15H18O5/c1-4-5-8-20-15-12(18-2)9-11(6-7-14(16)17)10-13(15)19-3/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyZWCCOGZZYQOGFI-UHFFFAOYSA-N
XLogP2.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 89033467
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516853
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid (CID 77034144) is 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid is C=CCCOc1c(OC)cc(C=CC(=O)O)cc1OC.
What is the InChIKey of 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is ZWCCOGZZYQOGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-5-8-20-15-12(18-2)9-11(6-7-14(16)17)10-13(15)19-3/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,16,17).
What are the key properties of 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 77034144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).