1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid

C16H17ClO3 — CID 70541729

IUPAC1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid
SMILESCCO/C=C(\C)C(=O)O.Clc1cccc2ccccc12
InChIInChI=1S/C10H7Cl.C6H10O3/c11-10-7-3-5-8-4-1-2-6-9(8)10;1-3-9-4-5(2)6(7)8/h1-7H;4H,3H2,1-2H3,(H,7,8)/b;5-4+
InChIKeyUSNAFZVGIAJVGZ-RCKHEGBHSA-N
MW292.76 g/mol
LogP4.50
Rot. Bonds3

About 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid

1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid (PubChem CID 70541729) has the molecular formula C16H17ClO3 and a molecular weight of 292.76 g/mol. Its IUPAC name is 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid
PubChem CID70541729
Molecular FormulaC16H17ClO3
Molecular Weight292.76 g/mol
Exact Mass292.09
IUPAC Name1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid
SMILESCCO/C=C(\C)C(=O)O.Clc1cccc2ccccc12
InChIInChI=1S/C10H7Cl.C6H10O3/c11-10-7-3-5-8-4-1-2-6-9(8)10;1-3-9-4-5(2)6(7)8/h1-7H;4H,3H2,1-2H3,(H,7,8)/b;5-4+
InChIKeyUSNAFZVGIAJVGZ-RCKHEGBHSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid?
The IUPAC name of 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid (CID 70541729) is 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid.
What is the SMILES notation for 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid?
The canonical SMILES for 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid is CCO/C=C(\C)C(=O)O.Clc1cccc2ccccc12.
What is the InChIKey of 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid?
The InChIKey is USNAFZVGIAJVGZ-RCKHEGBHSA-N. The full InChI is InChI=1S/C10H7Cl.C6H10O3/c11-10-7-3-5-8-4-1-2-6-9(8)10;1-3-9-4-5(2)6(7)8/h1-7H;4H,3H2,1-2H3,(H,7,8)/b;5-4+.
What are the key properties of 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid?
1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid has a molecular weight of 292.76 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloronaphthalene;(E)-3-ethoxy-2-methylprop-2-enoic acid is sourced from PubChem (CID 70541729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).