1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone

C14H22O — CID 21156150

IUPAC1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone
SMILESCC(=O)C1CCC2=C(C1)C(C)CC2(C)C
InChIInChI=1S/C14H22O/c1-9-8-14(3,4)13-6-5-11(10(2)15)7-12(9)13/h9,11H,5-8H2,1-4H3
InChIKeyNKLOYZPNGWCCGP-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds1

About 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone

1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone (PubChem CID 21156150) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone.

Molecular Properties

Compound Name1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone
PubChem CID21156150
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone
SMILESCC(=O)C1CCC2=C(C1)C(C)CC2(C)C
InChIInChI=1S/C14H22O/c1-9-8-14(3,4)13-6-5-11(10(2)15)7-12(9)13/h9,11H,5-8H2,1-4H3
InChIKeyNKLOYZPNGWCCGP-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
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 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone?
The IUPAC name of 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone (CID 21156150) is 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone.
What is the SMILES notation for 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone?
The canonical SMILES for 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone is CC(=O)C1CCC2=C(C1)C(C)CC2(C)C.
What is the InChIKey of 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone?
The InChIKey is NKLOYZPNGWCCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-9-8-14(3,4)13-6-5-11(10(2)15)7-12(9)13/h9,11H,5-8H2,1-4H3.
What are the key properties of 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone?
1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone has a molecular weight of 206.33 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,3-trimethyl-2,3,4,5,6,7-hexahydroinden-5-yl)ethanone is sourced from PubChem (CID 21156150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).