(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid

C17H18O4 — CID 46180244

IUPAC(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
SMILESCOc1c(C)c(/C=C(\C)C(=O)O)c(OC)c2ccccc12
InChIInChI=1S/C17H18O4/c1-10(17(18)19)9-14-11(2)15(20-3)12-7-5-6-8-13(12)16(14)21-4/h5-9H,1-4H3,(H,18,19)/b10-9+
InChIKeyHYSGPLLBZGBNGN-MDZDMXLPSA-N
MW286.33 g/mol
LogP3.65
Rot. Bonds4

About (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid

(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid (PubChem CID 46180244) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
PubChem CID46180244
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
SMILESCOc1c(C)c(/C=C(\C)C(=O)O)c(OC)c2ccccc12
InChIInChI=1S/C17H18O4/c1-10(17(18)19)9-14-11(2)15(20-3)12-7-5-6-8-13(12)16(14)21-4/h5-9H,1-4H3,(H,18,19)/b10-9+
InChIKeyHYSGPLLBZGBNGN-MDZDMXLPSA-N
XLogP3.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid (CID 46180244) is (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid is COc1c(C)c(/C=C(\C)C(=O)O)c(OC)c2ccccc12.
What is the InChIKey of (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is HYSGPLLBZGBNGN-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18O4/c1-10(17(18)19)9-14-11(2)15(20-3)12-7-5-6-8-13(12)16(14)21-4/h5-9H,1-4H3,(H,18,19)/b10-9+.
What are the key properties of (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid?
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 46180244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).