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

C18H26O4 — CID 101428176

IUPACdiethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC(=C(C)C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C18H26O4/c1-6-21-16(19)18(17(20)22-7-2)9-14-12(5)8-13(11(3)4)15(14)10-18/h14-15H,5-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyVGMNSCFTQGMPRF-CABCVRRESA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds4

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

diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 101428176) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate
PubChem CID101428176
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namediethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC(=C(C)C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C18H26O4/c1-6-21-16(19)18(17(20)22-7-2)9-14-12(5)8-13(11(3)4)15(14)10-18/h14-15H,5-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyVGMNSCFTQGMPRF-CABCVRRESA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
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

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
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
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate (CID 101428176) is diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate is C=C1CC(=C(C)C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12.
What is the InChIKey of diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is VGMNSCFTQGMPRF-CABCVRRESA-N. The full InChI is InChI=1S/C18H26O4/c1-6-21-16(19)18(17(20)22-7-2)9-14-12(5)8-13(11(3)4)15(14)10-18/h14-15H,5-10H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate?
diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101428176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).