dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate

C15H18O5 — CID 12965689

IUPACdimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(=O)C(=C(C)C)C2C1
InChIInChI=1S/C15H18O5/c1-8(2)12-10-7-15(13(17)19-3,14(18)20-4)6-9(10)5-11(12)16/h5,10H,6-7H2,1-4H3
InChIKeyLELLXHUOPYIQEE-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.57
Rot. Bonds2

About dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate

dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate (PubChem CID 12965689) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate
PubChem CID12965689
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(=O)C(=C(C)C)C2C1
InChIInChI=1S/C15H18O5/c1-8(2)12-10-7-15(13(17)19-3,14(18)20-4)6-9(10)5-11(12)16/h5,10H,6-7H2,1-4H3
InChIKeyLELLXHUOPYIQEE-UHFFFAOYSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 73407881
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CID 135054538
trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
CID 100968315
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dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 101334653
dimethyl (3R)-3-(2-methoxypropan-2-yl)-4-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 10881064
dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
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dimethyl (4E)-3-(2-methylprop-1-enyl)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101256704
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
dimethyl (4E)-3-ethenyl-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 11120024
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate (CID 12965689) is dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CC(=O)C(=C(C)C)C2C1.
What is the InChIKey of dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate?
The InChIKey is LELLXHUOPYIQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(2)12-10-7-15(13(17)19-3,14(18)20-4)6-9(10)5-11(12)16/h5,10H,6-7H2,1-4H3.
What are the key properties of dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate?
dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate is sourced from PubChem (CID 12965689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).