3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione

C15H14O4 — CID 90887060

IUPAC3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione
SMILESCC=CC(=O)C1(O)C(=O)c2ccccc2C(=O)C1C
InChIInChI=1S/C15H14O4/c1-3-6-12(16)15(19)9(2)13(17)10-7-4-5-8-11(10)14(15)18/h3-9,19H,1-2H3
InChIKeyKJWIFNSXSPXRCS-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.58
Rot. Bonds2

About 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione

3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione (PubChem CID 90887060) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione
PubChem CID90887060
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione
SMILESCC=CC(=O)C1(O)C(=O)c2ccccc2C(=O)C1C
InChIInChI=1S/C15H14O4/c1-3-6-12(16)15(19)9(2)13(17)10-7-4-5-8-11(10)14(15)18/h3-9,19H,1-2H3
InChIKeyKJWIFNSXSPXRCS-UHFFFAOYSA-N
XLogP1.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

2,3-Epoxyphylloquinone
CID 5460204
Vitamin K1 2,3-epoxide
CID 91577
(2,3-Epoxyphytyl)menaquinone
CID 5280845
2,3-Epoxy-2-methyl-1,4-naphthoquinone
CID 85845
Phytonadione epoxide, (E,2S,3R)-
CID 90479364
Menatetrenone Epoxide
CID 10434409
Naphtho[2,3-b]furan-4,9-dione, 2-acetyl-3a,9a-dihydro-
CID 91971765
1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7(1aH,7aH)-dione
CID 44576050
2-(2,4-Dioxopentan-3-yl)-2-hydroxyindene-1,3-dione
CID 766079
2,2,3,3-Tetrahydroxynaphthalene-1,4-dione
CID 901725
(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 70691962
3-Hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone
CID 5280540

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione?
The IUPAC name of 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione (CID 90887060) is 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione.
What is the SMILES notation for 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione?
The canonical SMILES for 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione is CC=CC(=O)C1(O)C(=O)c2ccccc2C(=O)C1C.
What is the InChIKey of 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione?
The InChIKey is KJWIFNSXSPXRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-6-12(16)15(19)9(2)13(17)10-7-4-5-8-11(10)14(15)18/h3-9,19H,1-2H3.
What are the key properties of 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione?
3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione has a molecular weight of 258.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione is sourced from PubChem (CID 90887060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).