3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione

C16H24O2 — CID 123266550

IUPAC3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione
SMILESCCC1C(C)CC2CC(C)CC3C(=O)C(=O)C1C23
InChIInChI=1S/C16H24O2/c1-4-11-9(3)7-10-5-8(2)6-12-13(10)14(11)16(18)15(12)17/h8-14H,4-7H2,1-3H3
InChIKeyCSIHIIOJCNZIAS-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.10
Rot. Bonds1

About 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione

3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione (PubChem CID 123266550) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione.

Molecular Properties

Compound Name3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione
PubChem CID123266550
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione
SMILESCCC1C(C)CC2CC(C)CC3C(=O)C(=O)C1C23
InChIInChI=1S/C16H24O2/c1-4-11-9(3)7-10-5-8(2)6-12-13(10)14(11)16(18)15(12)17/h8-14H,4-7H2,1-3H3
InChIKeyCSIHIIOJCNZIAS-UHFFFAOYSA-N
XLogP3.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 59100166
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CID 162292694
3-methylbicyclo[3.2.0]heptan-6-one;molecular hydrogen;hydrobromide
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CID 123875044
ethane;1-ethyl-2-methyl-7-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 91264687
7-ethyl-5-[7-ethyl-5-[7-ethyl-2-(7-ethyl-2-methyl-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalen-5-yl)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalen-5-yl]-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalen-2-yl]-2-methyl-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalene
CID 164793601
(7S)-7-ethyl-2-methylbicyclo[2.2.1]heptane
CID 144532112
(3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione
CID 166441727

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione?
The IUPAC name of 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione (CID 123266550) is 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione.
What is the SMILES notation for 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione?
The canonical SMILES for 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione is CCC1C(C)CC2CC(C)CC3C(=O)C(=O)C1C23.
What is the InChIKey of 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione?
The InChIKey is CSIHIIOJCNZIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-11-9(3)7-10-5-8(2)6-12-13(10)14(11)16(18)15(12)17/h8-14H,4-7H2,1-3H3.
What are the key properties of 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione?
3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione has a molecular weight of 248.37 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione is sourced from PubChem (CID 123266550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).