3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid

C17H24O4 — CID 76908990

IUPAC3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
SMILESCCCCCCOCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-2-3-4-5-12-20-13-14-21-16-9-6-15(7-10-16)8-11-17(18)19/h6-11H,2-5,12-14H2,1H3,(H,18,19)
InChIKeyHJHDMPMQNLNUBG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.76
Rot. Bonds11

About 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid

3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 76908990) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
PubChem CID76908990
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
SMILESCCCCCCOCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-2-3-4-5-12-20-13-14-21-16-9-6-15(7-10-16)8-11-17(18)19/h6-11H,2-5,12-14H2,1H3,(H,18,19)
InChIKeyHJHDMPMQNLNUBG-UHFFFAOYSA-N
XLogP3.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.76
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'}

Analyze 3-[4-(2-hexoxyethoxy)phenyl]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-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
CID 70634886
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
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
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid (CID 76908990) is 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid is CCCCCCOCCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is HJHDMPMQNLNUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-3-4-5-12-20-13-14-21-16-9-6-15(7-10-16)8-11-17(18)19/h6-11H,2-5,12-14H2,1H3,(H,18,19).
What are the key properties of 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid?
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).