methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate

C17H16O4 — CID 134865560

IUPACmethyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\C=C(C)C
InChIInChI=1S/C17H16O4/c1-10(2)8-9-13-14(17(20)21-3)16(19)12-7-5-4-6-11(12)15(13)18/h4-9,19H,1-3H3/b13-9-
InChIKeyIYWLLVCNGQORHY-LCYFTJDESA-N
MW284.31 g/mol
LogP3.22
Rot. Bonds2

About methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate

methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate (PubChem CID 134865560) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate
PubChem CID134865560
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namemethyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\C=C(C)C
InChIInChI=1S/C17H16O4/c1-10(2)8-9-13-14(17(20)21-3)16(19)12-7-5-4-6-11(12)15(13)18/h4-9,19H,1-3H3/b13-9-
InChIKeyIYWLLVCNGQORHY-LCYFTJDESA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate?
The IUPAC name of methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate (CID 134865560) is methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate.
What is the SMILES notation for methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate?
The canonical SMILES for methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate is COC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\C=C(C)C.
What is the InChIKey of methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate?
The InChIKey is IYWLLVCNGQORHY-LCYFTJDESA-N. The full InChI is InChI=1S/C17H16O4/c1-10(2)8-9-13-14(17(20)21-3)16(19)12-7-5-4-6-11(12)15(13)18/h4-9,19H,1-3H3/b13-9-.
What are the key properties of methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate?
methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate is sourced from PubChem (CID 134865560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).