4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid

C16H12O5 — CID 59967817

IUPAC4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid
SMILESC/C=C\C(=O)c1ccc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C16H12O5/c1-2-4-13(17)9-7-8-12(16(20)21)14-10(9)5-3-6-11(14)15(18)19/h2-8H,1H3,(H,18,19)(H,20,21)/b4-2-
InChIKeyPEZUBSZTIMQXIU-RQOWECAXSA-N
MW284.27 g/mol
LogP2.99
Rot. Bonds4

About 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid

4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid (PubChem CID 59967817) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid
PubChem CID59967817
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid
SMILESC/C=C\C(=O)c1ccc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C16H12O5/c1-2-4-13(17)9-7-8-12(16(20)21)14-10(9)5-3-6-11(14)15(18)19/h2-8H,1H3,(H,18,19)(H,20,21)/b4-2-
InChIKeyPEZUBSZTIMQXIU-RQOWECAXSA-N
XLogP2.99
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid
CID 11359948
1-(2,3-dimethylphenyl)but-2-en-1-one
CID 54274552
disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate
CID 20685189
(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
naphthalene-1,2,4,8-tetracarboxylic acid
CID 21270256
(Z)-1-(3-chloro-2-methylphenyl)but-2-en-1-one
CID 146568729
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
CID 131238884
4-(3-phenylprop-2-enoyl)naphthalene-1-carboxylic acid
CID 70207100
1-(3-fluoro-2-methylphenyl)but-2-en-1-one
CID 162367082
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
1-(2-chloro-3-pyridinyl)but-2-en-1-one
CID 78128433
5,8-dihydroxynaphthalene-1-carboxylic acid
CID 68625233

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid?
The IUPAC name of 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid (CID 59967817) is 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid is C/C=C\C(=O)c1ccc(C(=O)O)c2c(C(=O)O)cccc12.
What is the InChIKey of 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid?
The InChIKey is PEZUBSZTIMQXIU-RQOWECAXSA-N. The full InChI is InChI=1S/C16H12O5/c1-2-4-13(17)9-7-8-12(16(20)21)14-10(9)5-3-6-11(14)15(18)19/h2-8H,1H3,(H,18,19)(H,20,21)/b4-2-.
What are the key properties of 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid?
4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid has a molecular weight of 284.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 59967817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).