(4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione

C12H16O2 — CID 102009345

IUPAC(4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
SMILESCC[C@H]1C=CC[C@@H]2C(=O)CCC(=O)[C@@H]12
InChIInChI=1S/C12H16O2/c1-2-8-4-3-5-9-10(13)6-7-11(14)12(8)9/h3-4,8-9,12H,2,5-7H2,1H3/t8-,9+,12-/m0/s1
InChIKeyANTFAVOXZHXRFZ-SBMIAAHKSA-N
MW192.26 g/mol
LogP2.14
Rot. Bonds1

About (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione

(4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione (PubChem CID 102009345) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
PubChem CID102009345
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
SMILESCC[C@H]1C=CC[C@@H]2C(=O)CCC(=O)[C@@H]12
InChIInChI=1S/C12H16O2/c1-2-8-4-3-5-9-10(13)6-7-11(14)12(8)9/h3-4,8-9,12H,2,5-7H2,1H3/t8-,9+,12-/m0/s1
InChIKeyANTFAVOXZHXRFZ-SBMIAAHKSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
The IUPAC name of (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione (CID 102009345) is (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione is CC[C@H]1C=CC[C@@H]2C(=O)CCC(=O)[C@@H]12.
What is the InChIKey of (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
The InChIKey is ANTFAVOXZHXRFZ-SBMIAAHKSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-8-4-3-5-9-10(13)6-7-11(14)12(8)9/h3-4,8-9,12H,2,5-7H2,1H3/t8-,9+,12-/m0/s1.
What are the key properties of (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
(4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione has a molecular weight of 192.26 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aS)-5-ethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione is sourced from PubChem (CID 102009345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).