5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one

C13H20O — CID 14415787

IUPAC5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1(C)CCCC2(C)CC(=O)CC=C12
InChIInChI=1S/C13H20O/c1-12(2)7-4-8-13(3)9-10(14)5-6-11(12)13/h6H,4-5,7-9H2,1-3H3
InChIKeyATVHSCWDMAESOO-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.49
Rot. Bonds

About 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one

5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 14415787) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
PubChem CID14415787
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1(C)CCCC2(C)CC(=O)CC=C12
InChIInChI=1S/C13H20O/c1-12(2)7-4-8-13(3)9-10(14)5-6-11(12)13/h6H,4-5,7-9H2,1-3H3
InChIKeyATVHSCWDMAESOO-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.49
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 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one (CID 14415787) is 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one is CC1(C)CCCC2(C)CC(=O)CC=C12.
What is the InChIKey of 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is ATVHSCWDMAESOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-12(2)7-4-8-13(3)9-10(14)5-6-11(12)13/h6H,4-5,7-9H2,1-3H3.
What are the key properties of 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one?
5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 14415787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).