diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

C18H26O4 — CID 164669055

IUPACdiethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C(=C(C)C)CC=C[C@H]2C1
InChIInChI=1S/C18H26O4/c1-5-21-16(19)18(17(20)22-6-2)10-13-8-7-9-14(12(3)4)15(13)11-18/h7-8,13,15H,5-6,9-11H2,1-4H3/t13-,15-/m0/s1
InChIKeyCQOUITUEPWWGHZ-ZFWWWQNUSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds4

About diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (PubChem CID 164669055) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
PubChem CID164669055
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namediethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C(=C(C)C)CC=C[C@H]2C1
InChIInChI=1S/C18H26O4/c1-5-21-16(19)18(17(20)22-6-2)10-13-8-7-9-14(12(3)4)15(13)11-18/h7-8,13,15H,5-6,9-11H2,1-4H3/t13-,15-/m0/s1
InChIKeyCQOUITUEPWWGHZ-ZFWWWQNUSA-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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Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (CID 164669055) is diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2C(=C(C)C)CC=C[C@H]2C1.
What is the InChIKey of diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The InChIKey is CQOUITUEPWWGHZ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-21-16(19)18(17(20)22-6-2)10-13-8-7-9-14(12(3)4)15(13)11-18/h7-8,13,15H,5-6,9-11H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
diethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-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,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 164669055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).