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

C21H32O5 — CID 85358629

IUPAC3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCOc1c(OC)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-14-26-21-18(24-2)15-17(12-13-20(22)23)16-19(21)25-3/h12-13,15-16H,4-11,14H2,1-3H3,(H,22,23)
InChIKeyWTDLAVUWPOPUOI-UHFFFAOYSA-N
MW364.48 g/mol
LogP5.32
Rot. Bonds14

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

3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 85358629) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID85358629
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCOc1c(OC)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-14-26-21-18(24-2)15-17(12-13-20(22)23)16-19(21)25-3/h12-13,15-16H,4-11,14H2,1-3H3,(H,22,23)
InChIKeyWTDLAVUWPOPUOI-UHFFFAOYSA-N
XLogP5.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
(E)-6-(4-hexoxy-3,5-dimethoxyphenyl)hex-5-enoic acid
CID 10360531
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 77034144
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
CID 20991680
3-(4-butyl-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 141429039
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
CID 158802769

Frequently Asked Questions

What is the IUPAC name of 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid (CID 85358629) is 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid is CCCCCCCCCCOc1c(OC)cc(C=CC(=O)O)cc1OC.
What is the InChIKey of 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is WTDLAVUWPOPUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-14-26-21-18(24-2)15-17(12-13-20(22)23)16-19(21)25-3/h12-13,15-16H,4-11,14H2,1-3H3,(H,22,23).
What are the key properties of 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 364.48 g/mol, XLogP of 5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 85358629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).