(E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid

C16H14O4 — CID 129410754

IUPAC(E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid
SMILESO=C(O)C/C=C(\Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H14O4/c17-15(18)9-8-13(16(19)20)10-12-6-3-5-11-4-1-2-7-14(11)12/h1-8H,9-10H2,(H,17,18)(H,19,20)/b13-8+
InChIKeyBZKZQGNVQCGRCC-MDWZMJQESA-N
MW270.28 g/mol
LogP2.87
Rot. Bonds5

About (E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid

(E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid (PubChem CID 129410754) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid
PubChem CID129410754
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid
SMILESO=C(O)C/C=C(\Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H14O4/c17-15(18)9-8-13(16(19)20)10-12-6-3-5-11-4-1-2-7-14(11)12/h1-8H,9-10H2,(H,17,18)(H,19,20)/b13-8+
InChIKeyBZKZQGNVQCGRCC-MDWZMJQESA-N
XLogP2.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
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)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid?
The IUPAC name of (E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid (CID 129410754) is (E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid.
What is the SMILES notation for (E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid?
The canonical SMILES for (E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid is O=C(O)C/C=C(\Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid?
The InChIKey is BZKZQGNVQCGRCC-MDWZMJQESA-N. The full InChI is InChI=1S/C16H14O4/c17-15(18)9-8-13(16(19)20)10-12-6-3-5-11-4-1-2-7-14(11)12/h1-8H,9-10H2,(H,17,18)(H,19,20)/b13-8+.
What are the key properties of (E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid?
(E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid has a molecular weight of 270.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid is sourced from PubChem (CID 129410754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).