(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid

C16H22O5 — CID 103404278

IUPAC(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
SMILESCOCCOCCCOCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C16H22O5/c1-19-11-12-20-9-4-10-21-13-15-6-3-2-5-14(15)7-8-16(17)18/h2-3,5-8H,4,9-13H2,1H3,(H,17,18)/b8-7+
InChIKeyXAAZCHSCQNBRIH-BQYQJAHWSA-N
MW294.35 g/mol
LogP2.35
Rot. Bonds11

About (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid

(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid (PubChem CID 103404278) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
PubChem CID103404278
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
SMILESCOCCOCCCOCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C16H22O5/c1-19-11-12-20-9-4-10-21-13-15-6-3-2-5-14(15)7-8-16(17)18/h2-3,5-8H,4,9-13H2,1H3,(H,17,18)/b8-7+
InChIKeyXAAZCHSCQNBRIH-BQYQJAHWSA-N
XLogP2.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76981943
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]phenyl]prop-2-enamide
CID 67388356
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid
CID 76908882
(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid
CID 18765885
(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
CID 109375524
3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid (CID 103404278) is (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid is COCCOCCCOCc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is XAAZCHSCQNBRIH-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22O5/c1-19-11-12-20-9-4-10-21-13-15-6-3-2-5-14(15)7-8-16(17)18/h2-3,5-8H,4,9-13H2,1H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103404278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).