(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid

C15H20O4 — CID 107890412

IUPAC(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid
SMILESCCCC(C)Oc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C15H20O4/c1-4-6-11(2)19-15-12(9-10-14(16)17)7-5-8-13(15)18-3/h5,7-11H,4,6H2,1-3H3,(H,16,17)/b10-9+
InChIKeyCBHDVEQZUQQRKV-MDZDMXLPSA-N
MW264.32 g/mol
LogP3.36
Rot. Bonds7

About (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid

(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 107890412) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID107890412
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid
SMILESCCCC(C)Oc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C15H20O4/c1-4-6-11(2)19-15-12(9-10-14(16)17)7-5-8-13(15)18-3/h5,7-11H,4,6H2,1-3H3,(H,16,17)/b10-9+
InChIKeyCBHDVEQZUQQRKV-MDZDMXLPSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)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-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43471810
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
(3-methoxy-2-pentan-2-yloxyphenyl)methanol
CID 107892192
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
CID 107890419

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid (CID 107890412) is (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid is CCCC(C)Oc1c(/C=C/C(=O)O)cccc1OC.
What is the InChIKey of (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is CBHDVEQZUQQRKV-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-6-11(2)19-15-12(9-10-14(16)17)7-5-8-13(15)18-3/h5,7-11H,4,6H2,1-3H3,(H,16,17)/b10-9+.
What are the key properties of (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid?
(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 107890412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).