4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one

C26H40O2 — CID 159762121

IUPAC4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one
SMILESCC1=CCC2C(=O)CCC(C)(C)C2C1.CC1=CCC2C(C1)C(=O)CCC2(C)C
InChIInChI=1S/2C13H20O/c1-9-4-5-11-10(8-9)12(14)6-7-13(11,2)3;1-9-4-5-10-11(8-9)13(2,3)7-6-12(10)14/h2*4,10-11H,5-8H2,1-3H3
InChIKeyNFAIUFZDZMNDLA-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.70
Rot. Bonds

About 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one

4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one (PubChem CID 159762121) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one
PubChem CID159762121
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one
SMILESCC1=CCC2C(=O)CCC(C)(C)C2C1.CC1=CCC2C(C1)C(=O)CCC2(C)C
InChIInChI=1S/2C13H20O/c1-9-4-5-11-10(8-9)12(14)6-7-13(11,2)3;1-9-4-5-10-11(8-9)13(2,3)7-6-12(10)14/h2*4,10-11H,5-8H2,1-3H3
InChIKeyNFAIUFZDZMNDLA-UHFFFAOYSA-N
XLogP6.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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(1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid
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6,8-dimethyltricyclo[4.4.0.02,7]dec-8-en-3-one
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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one (CID 159762121) is 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one is CC1=CCC2C(=O)CCC(C)(C)C2C1.CC1=CCC2C(C1)C(=O)CCC2(C)C.
What is the InChIKey of 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one?
The InChIKey is NFAIUFZDZMNDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20O/c1-9-4-5-11-10(8-9)12(14)6-7-13(11,2)3;1-9-4-5-10-11(8-9)13(2,3)7-6-12(10)14/h2*4,10-11H,5-8H2,1-3H3.
What are the key properties of 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one?
4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one has a molecular weight of 384.60 g/mol, XLogP of 6.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 159762121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).