(3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione

C15H16O2 — CID 639186

IUPAC(3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione
SMILESC=C1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H16O2/c1-8-12(16)6-9-5-10-11(15(8,9)4)7-14(2,3)13(10)17/h5-6,11H,1,7H2,2-4H3/t11-,15-/m1/s1
InChIKeyPADKMDFZUACDCM-IAQYHMDHSA-N
MW228.29 g/mol
LogP2.61
Rot. Bonds

About (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione

(3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione (PubChem CID 639186) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione.

Molecular Properties

Compound Name(3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione
PubChem CID639186
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione
SMILESC=C1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H16O2/c1-8-12(16)6-9-5-10-11(15(8,9)4)7-14(2,3)13(10)17/h5-6,11H,1,7H2,2-4H3/t11-,15-/m1/s1
InChIKeyPADKMDFZUACDCM-IAQYHMDHSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione?
The IUPAC name of (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione (CID 639186) is (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione.
What is the SMILES notation for (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione?
The canonical SMILES for (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione is C=C1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@H]3[C@]12C.
What is the InChIKey of (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione?
The InChIKey is PADKMDFZUACDCM-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H16O2/c1-8-12(16)6-9-5-10-11(15(8,9)4)7-14(2,3)13(10)17/h5-6,11H,1,7H2,2-4H3/t11-,15-/m1/s1.
What are the key properties of (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione?
(3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione has a molecular weight of 228.29 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS)-3a,5,5-trimethyl-3-methylidene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione is sourced from PubChem (CID 639186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).