4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one

C13H18O — CID 10921331

IUPAC4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1CC=C2C(=CC(=O)CC2(C)C)C1
InChIInChI=1S/C13H18O/c1-9-4-5-12-10(6-9)7-11(14)8-13(12,2)3/h5,7,9H,4,6,8H2,1-3H3
InChIKeyZSBCDKWXZDNIJV-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.27
Rot. Bonds

About 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one

4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 10921331) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one
PubChem CID10921331
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1CC=C2C(=CC(=O)CC2(C)C)C1
InChIInChI=1S/C13H18O/c1-9-4-5-12-10(6-9)7-11(14)8-13(12,2)3/h5,7,9H,4,6,8H2,1-3H3
InChIKeyZSBCDKWXZDNIJV-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one (CID 10921331) is 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one is CC1CC=C2C(=CC(=O)CC2(C)C)C1.
What is the InChIKey of 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is ZSBCDKWXZDNIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-9-4-5-12-10(6-9)7-11(14)8-13(12,2)3/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one?
4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7-trimethyl-3,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 10921331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).