methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate

C13H16O3 — CID 135037053

IUPACmethyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate
SMILESC/C=C1/C(=O)C(C)=C2CC(C(=O)OC)CC21
InChIInChI=1S/C13H16O3/c1-4-9-11-6-8(13(15)16-3)5-10(11)7(2)12(9)14/h4,8,11H,5-6H2,1-3H3/b9-4+
InChIKeyOEVUHEGEJZEAEL-RUDMXATFSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds1

About methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate

methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate (PubChem CID 135037053) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate
PubChem CID135037053
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate
SMILESC/C=C1/C(=O)C(C)=C2CC(C(=O)OC)CC21
InChIInChI=1S/C13H16O3/c1-4-9-11-6-8(13(15)16-3)5-10(11)7(2)12(9)14/h4,8,11H,5-6H2,1-3H3/b9-4+
InChIKeyOEVUHEGEJZEAEL-RUDMXATFSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[2-(cyclopentylmethylidene)-3-oxocyclopentyl]acetate
CID 145980783
Methyl 2-[2-(3-methylbutylidene)-3-oxocyclopentyl]acetate
CID 145991782
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094
Methyl bicyclo(2.2.1)hept-2-ene-2-carboxylate
CID 13546769
methyl (7E)-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 9819074
Methyl 3-oxo-2-pentylidene-1-cyclopentaneacetate
CID 57354385
Methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate
CID 86227242
Methyl 2-(2-butylidene-3-oxocyclopentyl)acetate
CID 86228711
Methyl 2-(3-oxo-2-propylidenecyclopentyl)acetate
CID 145979988
Methyl 2-(2-nonylidene-3-oxocyclopentyl)acetate
CID 145980257
Methyl 2-(2-octylidene-3-oxocyclopentyl)acetate
CID 145989790
methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
CID 10968731

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate?
The IUPAC name of methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate (CID 135037053) is methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate?
The canonical SMILES for methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate is C/C=C1/C(=O)C(C)=C2CC(C(=O)OC)CC21.
What is the InChIKey of methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate?
The InChIKey is OEVUHEGEJZEAEL-RUDMXATFSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-9-11-6-8(13(15)16-3)5-10(11)7(2)12(9)14/h4,8,11H,5-6H2,1-3H3/b9-4+.
What are the key properties of methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate?
methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate is sourced from PubChem (CID 135037053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).