2-(2H-naphthalen-1-ylidene)hexanedioic acid

C16H16O4 — CID 70048457

IUPAC2-(2H-naphthalen-1-ylidene)hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)=C1CC=Cc2ccccc21
InChIInChI=1S/C16H16O4/c17-15(18)10-4-9-14(16(19)20)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-7H,4,8-10H2,(H,17,18)(H,19,20)
InChIKeyATYIFCOAUWPQOT-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.20
Rot. Bonds5

About 2-(2H-naphthalen-1-ylidene)hexanedioic acid

2-(2H-naphthalen-1-ylidene)hexanedioic acid (PubChem CID 70048457) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(2H-naphthalen-1-ylidene)hexanedioic acid.

Molecular Properties

Compound Name2-(2H-naphthalen-1-ylidene)hexanedioic acid
PubChem CID70048457
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-(2H-naphthalen-1-ylidene)hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)=C1CC=Cc2ccccc21
InChIInChI=1S/C16H16O4/c17-15(18)10-4-9-14(16(19)20)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-7H,4,8-10H2,(H,17,18)(H,19,20)
InChIKeyATYIFCOAUWPQOT-UHFFFAOYSA-N
XLogP3.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.20
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 2-(2H-naphthalen-1-ylidene)hexanedioic acid?
The IUPAC name of 2-(2H-naphthalen-1-ylidene)hexanedioic acid (CID 70048457) is 2-(2H-naphthalen-1-ylidene)hexanedioic acid.
What is the SMILES notation for 2-(2H-naphthalen-1-ylidene)hexanedioic acid?
The canonical SMILES for 2-(2H-naphthalen-1-ylidene)hexanedioic acid is O=C(O)CCCC(C(=O)O)=C1CC=Cc2ccccc21.
What is the InChIKey of 2-(2H-naphthalen-1-ylidene)hexanedioic acid?
The InChIKey is ATYIFCOAUWPQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-15(18)10-4-9-14(16(19)20)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-7H,4,8-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-(2H-naphthalen-1-ylidene)hexanedioic acid?
2-(2H-naphthalen-1-ylidene)hexanedioic acid has a molecular weight of 272.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-naphthalen-1-ylidene)hexanedioic acid is sourced from PubChem (CID 70048457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).