3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one

C13H18O — CID 101062057

IUPAC3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
SMILESC=C1C=CC2C(=O)CC(C)(C)CC2C1
InChIInChI=1S/C13H18O/c1-9-4-5-11-10(6-9)7-13(2,3)8-12(11)14/h4-5,10-11H,1,6-8H2,2-3H3
InChIKeyORSSAGSETPZTTR-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.12
Rot. Bonds

About 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one

3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one (PubChem CID 101062057) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
PubChem CID101062057
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
SMILESC=C1C=CC2C(=O)CC(C)(C)CC2C1
InChIInChI=1S/C13H18O/c1-9-4-5-11-10(6-9)7-13(2,3)8-12(11)14/h4-5,10-11H,1,6-8H2,2-3H3
InChIKeyORSSAGSETPZTTR-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one (CID 101062057) is 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one is C=C1C=CC2C(=O)CC(C)(C)CC2C1.
What is the InChIKey of 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one?
The InChIKey is ORSSAGSETPZTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-9-4-5-11-10(6-9)7-13(2,3)8-12(11)14/h4-5,10-11H,1,6-8H2,2-3H3.
What are the key properties of 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one?
3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one has a molecular weight of 190.29 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 101062057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).