3-(4-decoxyphenyl)prop-2-enoic acid

C19H28O3 — CID 3472198

IUPAC3-(4-decoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C19H28O3/c1-2-3-4-5-6-7-8-9-16-22-18-13-10-17(11-14-18)12-15-19(20)21/h10-15H,2-9,16H2,1H3,(H,20,21)
InChIKeyPCRCYHGEBPWDTJ-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.30
Rot. Bonds12

About 3-(4-decoxyphenyl)prop-2-enoic acid

3-(4-decoxyphenyl)prop-2-enoic acid (PubChem CID 3472198) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-(4-decoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-decoxyphenyl)prop-2-enoic acid
PubChem CID3472198
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3-(4-decoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C19H28O3/c1-2-3-4-5-6-7-8-9-16-22-18-13-10-17(11-14-18)12-15-19(20)21/h10-15H,2-9,16H2,1H3,(H,20,21)
InChIKeyPCRCYHGEBPWDTJ-UHFFFAOYSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-decoxyphenyl)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

3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
CID 70634886
3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
CID 54364101
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001

Frequently Asked Questions

What is the IUPAC name of 3-(4-decoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-decoxyphenyl)prop-2-enoic acid (CID 3472198) is 3-(4-decoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-decoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-decoxyphenyl)prop-2-enoic acid is CCCCCCCCCCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-(4-decoxyphenyl)prop-2-enoic acid?
The InChIKey is PCRCYHGEBPWDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-2-3-4-5-6-7-8-9-16-22-18-13-10-17(11-14-18)12-15-19(20)21/h10-15H,2-9,16H2,1H3,(H,20,21).
What are the key properties of 3-(4-decoxyphenyl)prop-2-enoic acid?
3-(4-decoxyphenyl)prop-2-enoic acid has a molecular weight of 304.43 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-decoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 3472198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).