2-methylprop-2-enoic acid;phenalen-1-one

C17H14O3 — CID 138521176

IUPAC2-methylprop-2-enoic acid;phenalen-1-one
SMILESC=C(C)C(=O)O.O=C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C13H8O.C4H6O2/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10;1-3(2)4(5)6/h1-8H;1H2,2H3,(H,5,6)
InChIKeyMTDALSDBTWCIPK-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.70
Rot. Bonds1

About 2-methylprop-2-enoic acid;phenalen-1-one

2-methylprop-2-enoic acid;phenalen-1-one (PubChem CID 138521176) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;phenalen-1-one.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;phenalen-1-one
PubChem CID138521176
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name2-methylprop-2-enoic acid;phenalen-1-one
SMILESC=C(C)C(=O)O.O=C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C13H8O.C4H6O2/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10;1-3(2)4(5)6/h1-8H;1H2,2H3,(H,5,6)
InChIKeyMTDALSDBTWCIPK-UHFFFAOYSA-N
XLogP3.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylprop-2-enoic acid;phenalen-1-one 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

azane;phenalen-1-one
CID 175328338
phenalen-1-one;phosphoric acid
CID 70389787
biphenylene;2-methylprop-2-enoic acid
CID 174864090
acetic acid;naphthalene-1,4-dione
CID 163817542
acenaphthylene;benzene
CID 161131509
acenaphthylene;ethane
CID 54237459
2-methylphenalen-1-one
CID 15695099
1-azulen-1-ylazulene;2-methylprop-2-enoic acid
CID 175754594
lithium;2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);toluene
CID 70626538
benzene;methanol;bis(2-methylprop-2-enoic acid)
CID 175511919
3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)
CID 158481229
CID 101224795
CID 101224795

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;phenalen-1-one?
The IUPAC name of 2-methylprop-2-enoic acid;phenalen-1-one (CID 138521176) is 2-methylprop-2-enoic acid;phenalen-1-one.
What is the SMILES notation for 2-methylprop-2-enoic acid;phenalen-1-one?
The canonical SMILES for 2-methylprop-2-enoic acid;phenalen-1-one is C=C(C)C(=O)O.O=C1C=Cc2cccc3cccc1c23.
What is the InChIKey of 2-methylprop-2-enoic acid;phenalen-1-one?
The InChIKey is MTDALSDBTWCIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O.C4H6O2/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10;1-3(2)4(5)6/h1-8H;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;phenalen-1-one?
2-methylprop-2-enoic acid;phenalen-1-one has a molecular weight of 266.30 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;phenalen-1-one is sourced from PubChem (CID 138521176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).