4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one

C12H18O — CID 130036798

IUPAC4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
SMILESCC1CCC(=O)C2CC=CCC12C
InChIInChI=1S/C12H18O/c1-9-6-7-11(13)10-5-3-4-8-12(9,10)2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyKOSHAXSAUDRXSH-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds

About 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one

4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one (PubChem CID 130036798) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
PubChem CID130036798
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
SMILESCC1CCC(=O)C2CC=CCC12C
InChIInChI=1S/C12H18O/c1-9-6-7-11(13)10-5-3-4-8-12(9,10)2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyKOSHAXSAUDRXSH-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one (CID 130036798) is 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one is CC1CCC(=O)C2CC=CCC12C.
What is the InChIKey of 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one?
The InChIKey is KOSHAXSAUDRXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9-6-7-11(13)10-5-3-4-8-12(9,10)2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one?
4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one has a molecular weight of 178.28 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 130036798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).