(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid

C14H16O4 — CID 43471828

IUPAC(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C14H16O4/c1-10(2)9-18-14-11(7-8-13(15)16)5-4-6-12(14)17-3/h4-8H,1,9H2,2-3H3,(H,15,16)/b8-7+
InChIKeyFZKLXNVXLXFJPZ-BQYQJAHWSA-N
MW248.28 g/mol
LogP2.75
Rot. Bonds6

About (E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid

(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (PubChem CID 43471828) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
PubChem CID43471828
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C14H16O4/c1-10(2)9-18-14-11(7-8-13(15)16)5-4-6-12(14)17-3/h4-8H,1,9H2,2-3H3,(H,15,16)/b8-7+
InChIKeyFZKLXNVXLXFJPZ-BQYQJAHWSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43471810
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(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
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (CID 43471828) is (E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is C=C(C)COc1c(/C=C/C(=O)O)cccc1OC.
What is the InChIKey of (E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The InChIKey is FZKLXNVXLXFJPZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16O4/c1-10(2)9-18-14-11(7-8-13(15)16)5-4-6-12(14)17-3/h4-8H,1,9H2,2-3H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.75, 6 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-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43471828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).