2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione

C19H18O4 — CID 10470631

IUPAC2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione
SMILESC=C(CC1(O)C(=O)c2ccccc2C1=O)C1CC=C(C)C(=O)C1
InChIInChI=1S/C19H18O4/c1-11-7-8-13(9-16(11)20)12(2)10-19(23)17(21)14-5-3-4-6-15(14)18(19)22/h3-7,13,23H,2,8-10H2,1H3
InChIKeyXSGHLVAEYQXLBN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.67
Rot. Bonds3

About 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione

2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione (PubChem CID 10470631) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione
PubChem CID10470631
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione
SMILESC=C(CC1(O)C(=O)c2ccccc2C1=O)C1CC=C(C)C(=O)C1
InChIInChI=1S/C19H18O4/c1-11-7-8-13(9-16(11)20)12(2)10-19(23)17(21)14-5-3-4-6-15(14)18(19)22/h3-7,13,23H,2,8-10H2,1H3
InChIKeyXSGHLVAEYQXLBN-UHFFFAOYSA-N
XLogP2.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione with MolForge

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Related Compounds

5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one
CID 142437984
(5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
CID 11345224
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204
2-hydroxy-2-(2-phenylprop-2-enyl)indene-1,3-dione
CID 10356191
5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one
CID 147218759
5-[(E)-1-aminoprop-1-en-2-yl]-2-methylcyclohex-2-en-1-one
CID 139655338
10-hydroxy-10-[2-(hydroxymethyl)prop-2-enyl]phenanthren-9-one
CID 102387194
5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 11507606
(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one
CID 12047696
(2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione
CID 168852274
2-[(E)-hex-2-enyl]-2-hydroxyindene-1,3-dione
CID 10014708
(5R)-2-methyl-5-trimethylsilylcyclohex-2-en-1-one
CID 15277926

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione?
The IUPAC name of 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione (CID 10470631) is 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione.
What is the SMILES notation for 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione?
The canonical SMILES for 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione is C=C(CC1(O)C(=O)c2ccccc2C1=O)C1CC=C(C)C(=O)C1.
What is the InChIKey of 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione?
The InChIKey is XSGHLVAEYQXLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-11-7-8-13(9-16(11)20)12(2)10-19(23)17(21)14-5-3-4-6-15(14)18(19)22/h3-7,13,23H,2,8-10H2,1H3.
What are the key properties of 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione?
2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione has a molecular weight of 310.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione is sourced from PubChem (CID 10470631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).