(3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione

C14H20O3 — CID 162844309

IUPAC(3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione
SMILESCCCCC[C@@]12OC(=O)C[C@@H]1C(=O)C(C)=C2C
InChIInChI=1S/C14H20O3/c1-4-5-6-7-14-10(3)9(2)13(16)11(14)8-12(15)17-14/h11H,4-8H2,1-3H3/t11-,14+/m1/s1
InChIKeyQDEZXRSOIDPJTE-RISCZKNCSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds4

About (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione

(3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione (PubChem CID 162844309) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione.

Molecular Properties

Compound Name(3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione
PubChem CID162844309
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione
SMILESCCCCC[C@@]12OC(=O)C[C@@H]1C(=O)C(C)=C2C
InChIInChI=1S/C14H20O3/c1-4-5-6-7-14-10(3)9(2)13(16)11(14)8-12(15)17-14/h11H,4-8H2,1-3H3/t11-,14+/m1/s1
InChIKeyQDEZXRSOIDPJTE-RISCZKNCSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione?
The IUPAC name of (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione (CID 162844309) is (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione.
What is the SMILES notation for (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione?
The canonical SMILES for (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione is CCCCC[C@@]12OC(=O)C[C@@H]1C(=O)C(C)=C2C.
What is the InChIKey of (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione?
The InChIKey is QDEZXRSOIDPJTE-RISCZKNCSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-6-7-14-10(3)9(2)13(16)11(14)8-12(15)17-14/h11H,4-8H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione?
(3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione has a molecular weight of 236.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5,6-dimethyl-6a-pentyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione is sourced from PubChem (CID 162844309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).