(E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid

C16H18O5 — CID 89110409

IUPAC(E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1ccc(/C=C(\C(=O)O)C(=O)OCC)cc1
InChIInChI=1S/C16H18O5/c1-4-20-16(19)14(15(17)18)9-12-5-7-13(8-6-12)21-10-11(2)3/h5-9H,2,4,10H2,1,3H3,(H,17,18)/b14-9+
InChIKeyPASHRQGXRASQIP-NTEUORMPSA-N
MW290.32 g/mol
LogP2.67
Rot. Bonds7

About (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid

(E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (PubChem CID 89110409) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
PubChem CID89110409
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name(E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1ccc(/C=C(\C(=O)O)C(=O)OCC)cc1
InChIInChI=1S/C16H18O5/c1-4-20-16(19)14(15(17)18)9-12-5-7-13(8-6-12)21-10-11(2)3/h5-9H,2,4,10H2,1,3H3,(H,17,18)/b14-9+
InChIKeyPASHRQGXRASQIP-NTEUORMPSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid
CID 170872967
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (CID 89110409) is (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is C=C(C)COc1ccc(/C=C(\C(=O)O)C(=O)OCC)cc1.
What is the InChIKey of (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The InChIKey is PASHRQGXRASQIP-NTEUORMPSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-20-16(19)14(15(17)18)9-12-5-7-13(8-6-12)21-10-11(2)3/h5-9H,2,4,10H2,1,3H3,(H,17,18)/b14-9+.
What are the key properties of (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
(E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 89110409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).