dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

C14H18O4 — CID 14120765

IUPACdimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@@H]2CCC=C[C@H]12
InChIInChI=1S/C14H18O4/c1-9-8-14(12(15)17-2,13(16)18-3)11-7-5-4-6-10(9)11/h4,6,10-11H,1,5,7-8H2,2-3H3/t10-,11-/m1/s1
InChIKeyPIIYJZCFWAZKKG-GHMZBOCLSA-N
MW250.29 g/mol
LogP1.86
Rot. Bonds2

About dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 14120765) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID14120765
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@@H]2CCC=C[C@H]12
InChIInChI=1S/C14H18O4/c1-9-8-14(12(15)17-2,13(16)18-3)11-7-5-4-6-10(9)11/h4,6,10-11H,1,5,7-8H2,2-3H3/t10-,11-/m1/s1
InChIKeyPIIYJZCFWAZKKG-GHMZBOCLSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 14120765) is dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)[C@@H]2CCC=C[C@H]12.
What is the InChIKey of dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is PIIYJZCFWAZKKG-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-8-14(12(15)17-2,13(16)18-3)11-7-5-4-6-10(9)11/h4,6,10-11H,1,5,7-8H2,2-3H3/t10-,11-/m1/s1.
What are the key properties of dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 14120765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).