2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid

C13H16O4 — CID 14163740

IUPAC2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid
SMILESC=C1C(=O)CC2C(=O)C(C)(C)CC12CC(=O)O
InChIInChI=1S/C13H16O4/c1-7-9(14)4-8-11(17)12(2,3)6-13(7,8)5-10(15)16/h8H,1,4-6H2,2-3H3,(H,15,16)
InChIKeyFVFBECXYRDMXCG-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.59
Rot. Bonds2

About 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid

2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid (PubChem CID 14163740) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid.

Molecular Properties

Compound Name2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid
PubChem CID14163740
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid
SMILESC=C1C(=O)CC2C(=O)C(C)(C)CC12CC(=O)O
InChIInChI=1S/C13H16O4/c1-7-9(14)4-8-11(17)12(2,3)6-13(7,8)5-10(15)16/h8H,1,4-6H2,2-3H3,(H,15,16)
InChIKeyFVFBECXYRDMXCG-UHFFFAOYSA-N
XLogP1.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid with MolForge

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Related Compounds

Terrecyclic acid A
CID 14807158
(1S,5R,6S,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 14807156
11,11-Dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 5148579
(-)-Terrecyclic acid A
CID 339487
(3As,4r,7r,7ar)-9,9-dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid
CID 128477
(1R,5R,6R,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 162890193
(1R,5S,6R,9S)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 54611046
2-[(3aR,6aS)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetic acid
CID 334333
Bicyclo[3.3.0]octane-3,6-dione, 1-(ethoxycarbonylmethyl)-2-methylene-
CID 591061
2-Cyclopentyl-2-(2-cyclopentyl-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22289294
2,3-Diacetyl-4-prop-1-en-2-ylcyclopentane-1-carboxylic acid
CID 141806932
6-Methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 143707583

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid?
The IUPAC name of 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid (CID 14163740) is 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid.
What is the SMILES notation for 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid?
The canonical SMILES for 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid is C=C1C(=O)CC2C(=O)C(C)(C)CC12CC(=O)O.
What is the InChIKey of 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid?
The InChIKey is FVFBECXYRDMXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-9(14)4-8-11(17)12(2,3)6-13(7,8)5-10(15)16/h8H,1,4-6H2,2-3H3,(H,15,16).
What are the key properties of 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid?
2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid has a molecular weight of 236.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid is sourced from PubChem (CID 14163740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).