(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid

C16H22O4 — CID 102983306

IUPAC(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCCCC(C)OCc1cc(OC)ccc1/C=C/C(=O)O
InChIInChI=1S/C16H22O4/c1-4-5-12(2)20-11-14-10-15(19-3)8-6-13(14)7-9-16(17)18/h6-10,12H,4-5,11H2,1-3H3,(H,17,18)/b9-7+
InChIKeyUJAIRLSBBZWSDA-VQHVLOKHSA-N
MW278.35 g/mol
LogP3.50
Rot. Bonds8

About (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid (PubChem CID 102983306) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
PubChem CID102983306
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCCCC(C)OCc1cc(OC)ccc1/C=C/C(=O)O
InChIInChI=1S/C16H22O4/c1-4-5-12(2)20-11-14-10-15(19-3)8-6-13(14)7-9-16(17)18/h6-10,12H,4-5,11H2,1-3H3,(H,17,18)/b9-7+
InChIKeyUJAIRLSBBZWSDA-VQHVLOKHSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983295
3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 77065375
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
CID 83038950
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77065366
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
4-methoxy-2-[[(2R)-pentan-2-yl]oxymethyl]aniline
CID 125458342
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
(E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid
CID 70253109
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid (CID 102983306) is (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid is CCCC(C)OCc1cc(OC)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is UJAIRLSBBZWSDA-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-5-12(2)20-11-14-10-15(19-3)8-6-13(14)7-9-16(17)18/h6-10,12H,4-5,11H2,1-3H3,(H,17,18)/b9-7+.
What are the key properties of (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 102983306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).