ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate

C13H16O4 — CID 591061

IUPACethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate
SMILESC=C1C(=O)CC2C(=O)CCC12CC(=O)OCC
InChIInChI=1S/C13H16O4/c1-3-17-12(16)7-13-5-4-10(14)9(13)6-11(15)8(13)2/h9H,2-7H2,1H3
InChIKeyVJYLWEWIWRZYMM-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.43
Rot. Bonds3

About ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate

ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate (PubChem CID 591061) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate
PubChem CID591061
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate
SMILESC=C1C(=O)CC2C(=O)CCC12CC(=O)OCC
InChIInChI=1S/C13H16O4/c1-3-17-12(16)7-13-5-4-10(14)9(13)6-11(15)8(13)2/h9H,2-7H2,1H3
InChIKeyVJYLWEWIWRZYMM-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4aS,5R,6aR,7S,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate
CID 102313800
ethyl 2-[[(1S,5S)-1-methyl-2-oxo-5-propan-2-ylcyclopentyl]methyl]prop-2-enoate
CID 134966742
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]octan-3-one, 7-methylene-1,5-bis(carboxyethyl)-, tans--
CID 533804
2-(2,2-Dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid
CID 5236014
(5R)-9,9-dimethyl-8-methylidene-2-oxaspiro[4.4]nonane-1,7-dione
CID 10856355
ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
CID 10969322
ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
CID 12966867
2-(5,5-dimethyl-3-methylidene-2,6-dioxo-4,6a-dihydro-1H-pentalen-3a-yl)acetic acid
CID 14163740
methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate
CID 102313802

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate?
The IUPAC name of ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate (CID 591061) is ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate?
The canonical SMILES for ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate is C=C1C(=O)CC2C(=O)CCC12CC(=O)OCC.
What is the InChIKey of ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate?
The InChIKey is VJYLWEWIWRZYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-17-12(16)7-13-5-4-10(14)9(13)6-11(15)8(13)2/h9H,2-7H2,1H3.
What are the key properties of ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate?
ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate has a molecular weight of 236.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylidene-2,6-dioxo-1,4,5,6a-tetrahydropentalen-3a-yl)acetate is sourced from PubChem (CID 591061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).