4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one

C19H28O — CID 123285494

IUPAC4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one
SMILESCCC(C)CC(C)(CC)c1cccc2c1CC(C)C2=O
InChIInChI=1S/C19H28O/c1-6-13(3)12-19(5,7-2)17-10-8-9-15-16(17)11-14(4)18(15)20/h8-10,13-14H,6-7,11-12H2,1-5H3
InChIKeyPZEVSWFFOHPILJ-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.17
Rot. Bonds5

About 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one

4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one (PubChem CID 123285494) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one
PubChem CID123285494
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one
SMILESCCC(C)CC(C)(CC)c1cccc2c1CC(C)C2=O
InChIInChI=1S/C19H28O/c1-6-13(3)12-19(5,7-2)17-10-8-9-15-16(17)11-14(4)18(15)20/h8-10,13-14H,6-7,11-12H2,1-5H3
InChIKeyPZEVSWFFOHPILJ-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one (CID 123285494) is 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one is CCC(C)CC(C)(CC)c1cccc2c1CC(C)C2=O.
What is the InChIKey of 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one?
The InChIKey is PZEVSWFFOHPILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-6-13(3)12-19(5,7-2)17-10-8-9-15-16(17)11-14(4)18(15)20/h8-10,13-14H,6-7,11-12H2,1-5H3.
What are the key properties of 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one?
4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one has a molecular weight of 272.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylheptan-3-yl)-2-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 123285494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).