3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid

C18H26O3 — CID 67256167

IUPAC3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid
SMILESCC(CCOc1ccc(C=CC(=O)O)cc1)CC(C)(C)C
InChIInChI=1S/C18H26O3/c1-14(13-18(2,3)4)11-12-21-16-8-5-15(6-9-16)7-10-17(19)20/h5-10,14H,11-13H2,1-4H3,(H,19,20)
InChIKeyALNVGTWILALUOA-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.63
Rot. Bonds7

About 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid

3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid (PubChem CID 67256167) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid
PubChem CID67256167
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid
SMILESCC(CCOc1ccc(C=CC(=O)O)cc1)CC(C)(C)C
InChIInChI=1S/C18H26O3/c1-14(13-18(2,3)4)11-12-21-16-8-5-15(6-9-16)7-10-17(19)20/h5-10,14H,11-13H2,1-4H3,(H,19,20)
InChIKeyALNVGTWILALUOA-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(3,5,5-trimethylhexoxy)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-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid
CID 150685217
3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76940124
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988505
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid (CID 67256167) is 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid is CC(CCOc1ccc(C=CC(=O)O)cc1)CC(C)(C)C.
What is the InChIKey of 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid?
The InChIKey is ALNVGTWILALUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-14(13-18(2,3)4)11-12-21-16-8-5-15(6-9-16)7-10-17(19)20/h5-10,14H,11-13H2,1-4H3,(H,19,20).
What are the key properties of 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid?
3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67256167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).