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

C18H26O3 — CID 76996157

IUPAC3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid
SMILESCCCCC(CC)COCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H26O3/c1-3-5-6-15(4-2)13-21-14-17-9-7-16(8-10-17)11-12-18(19)20/h7-12,15H,3-6,13-14H2,1-2H3,(H,19,20)
InChIKeyRWNOLQJTPDEMNW-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.52
Rot. Bonds10

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

3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 76996157) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid
PubChem CID76996157
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid
SMILESCCCCC(CC)COCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H26O3/c1-3-5-6-15(4-2)13-21-14-17-9-7-16(8-10-17)11-12-18(19)20/h7-12,15H,3-6,13-14H2,1-2H3,(H,19,20)
InChIKeyRWNOLQJTPDEMNW-UHFFFAOYSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(2-ethylhexoxymethyl)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-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
N-[[4-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63491260
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
1-tert-butyl-4-(2-ethylhexoxymethyl)benzene
CID 134220783
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
4-(2-ethylhexoxymethyl)pyridine-2-carboxylic acid
CID 63884393
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid
CID 76545170
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid (CID 76996157) is 3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid is CCCCC(CC)COCc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is RWNOLQJTPDEMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-5-6-15(4-2)13-21-14-17-9-7-16(8-10-17)11-12-18(19)20/h7-12,15H,3-6,13-14H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid?
3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76996157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).