diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate

C17H24O4 — CID 15941461

IUPACdiethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1C/C(=C/C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C17H24O4/c1-5-12-8-11(4)13-9-17(10-14(12)13,15(18)20-6-2)16(19)21-7-3/h5,13-14H,4,6-10H2,1-3H3/b12-5-/t13-,14+/m1/s1
InChIKeyUKIIJRDGIGOOOL-YCYRZOEZSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds4

About diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate

diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 15941461) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate
PubChem CID15941461
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1C/C(=C/C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C17H24O4/c1-5-12-8-11(4)13-9-17(10-14(12)13,15(18)20-6-2)16(19)21-7-3/h5,13-14H,4,6-10H2,1-3H3/b12-5-/t13-,14+/m1/s1
InChIKeyUKIIJRDGIGOOOL-YCYRZOEZSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 162960156
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate (CID 15941461) is diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate is C=C1C/C(=C/C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12.
What is the InChIKey of diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is UKIIJRDGIGOOOL-YCYRZOEZSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-12-8-11(4)13-9-17(10-14(12)13,15(18)20-6-2)16(19)21-7-3/h5,13-14H,4,6-10H2,1-3H3/b12-5-/t13-,14+/m1/s1.
What are the key properties of diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate?
diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 15941461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).