(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid

C15H12O3 — CID 6443879

IUPAC(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
SMILESCc1ccc2cc(C(=O)/C=C/C(=O)O)ccc2c1
InChIInChI=1S/C15H12O3/c1-10-2-3-12-9-13(5-4-11(12)8-10)14(16)6-7-15(17)18/h2-9H,1H3,(H,17,18)/b7-6+
InChIKeyHEMRODJABLVZTQ-VOTSOKGWSA-N
MW240.26 g/mol
LogP2.97
Rot. Bonds3

About (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid

(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid (PubChem CID 6443879) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
PubChem CID6443879
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
SMILESCc1ccc2cc(C(=O)/C=C/C(=O)O)ccc2c1
InChIInChI=1S/C15H12O3/c1-10-2-3-12-9-13(5-4-11(12)8-10)14(16)6-7-15(17)18/h2-9H,1H3,(H,17,18)/b7-6+
InChIKeyHEMRODJABLVZTQ-VOTSOKGWSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid (CID 6443879) is (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid is Cc1ccc2cc(C(=O)/C=C/C(=O)O)ccc2c1.
What is the InChIKey of (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is HEMRODJABLVZTQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12O3/c1-10-2-3-12-9-13(5-4-11(12)8-10)14(16)6-7-15(17)18/h2-9H,1H3,(H,17,18)/b7-6+.
What are the key properties of (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid?
(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6443879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).