(E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid

C14H16O6 — CID 170873197

IUPAC(E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid
SMILESCOC(=O)c1cc(OC)cc(OC)c1/C=C(\C)C(=O)O
InChIInChI=1S/C14H16O6/c1-8(13(15)16)5-10-11(14(17)20-4)6-9(18-2)7-12(10)19-3/h5-7H,1-4H3,(H,15,16)/b8-5+
InChIKeyRVGDACHUHZMRFE-VMPITWQZSA-N
MW280.28 g/mol
LogP1.98
Rot. Bonds5

About (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid

(E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid (PubChem CID 170873197) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid
PubChem CID170873197
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid
SMILESCOC(=O)c1cc(OC)cc(OC)c1/C=C(\C)C(=O)O
InChIInChI=1S/C14H16O6/c1-8(13(15)16)5-10-11(14(17)20-4)6-9(18-2)7-12(10)19-3/h5-7H,1-4H3,(H,15,16)/b8-5+
InChIKeyRVGDACHUHZMRFE-VMPITWQZSA-N
XLogP1.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate
CID 168534711
methyl 3,5-dimethoxy-2-propanoylbenzoate
CID 6710788
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid
CID 102176053
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
methyl 3-bromo-2-cyano-5-methoxybenzoate
CID 131390372
methyl 2,4-dimethoxy-6-[(E)-1-phenylprop-1-enyl]benzoate
CID 141326808
ethyl (E,2Z)-4-methyl-3-oxo-5-phenyl-2-[(2,4,6-trimethoxyphenyl)methylidene]pent-4-enoate
CID 16724616
methyl 2-(1,3-dioxolan-2-yl)-3,5-dimethoxybenzoate
CID 170874053
(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
CID 116866139
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid (CID 170873197) is (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid is COC(=O)c1cc(OC)cc(OC)c1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid?
The InChIKey is RVGDACHUHZMRFE-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16O6/c1-8(13(15)16)5-10-11(14(17)20-4)6-9(18-2)7-12(10)19-3/h5-7H,1-4H3,(H,15,16)/b8-5+.
What are the key properties of (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid?
(E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).