4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one

C15H22O — CID 123995605

IUPAC4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one
SMILESCCC12CCCC(C)(C)C1=CC=CC(=O)C2
InChIInChI=1S/C15H22O/c1-4-15-10-6-9-14(2,3)13(15)8-5-7-12(16)11-15/h5,7-8H,4,6,9-11H2,1-3H3
InChIKeyTVLKWOHZTCIFHT-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.05
Rot. Bonds1

About 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one

4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one (PubChem CID 123995605) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one
PubChem CID123995605
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one
SMILESCCC12CCCC(C)(C)C1=CC=CC(=O)C2
InChIInChI=1S/C15H22O/c1-4-15-10-6-9-14(2,3)13(15)8-5-7-12(16)11-15/h5,7-8H,4,6,9-11H2,1-3H3
InChIKeyTVLKWOHZTCIFHT-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one (CID 123995605) is 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one is CCC12CCCC(C)(C)C1=CC=CC(=O)C2.
What is the InChIKey of 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is TVLKWOHZTCIFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-4-15-10-6-9-14(2,3)13(15)8-5-7-12(16)11-15/h5,7-8H,4,6,9-11H2,1-3H3.
What are the key properties of 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one?
4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 218.34 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-ethyl-1,1-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 123995605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).