3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal

C16H22O — CID 129031491

IUPAC3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc2c(c1)CCC2(C)C
InChIInChI=1S/C16H22O/c1-15(2,11-17)10-12-5-6-14-13(9-12)7-8-16(14,3)4/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyNIRUDKCVWILGOP-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.68
Rot. Bonds3

About 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal

3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal (PubChem CID 129031491) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal
PubChem CID129031491
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc2c(c1)CCC2(C)C
InChIInChI=1S/C16H22O/c1-15(2,11-17)10-12-5-6-14-13(9-12)7-8-16(14,3)4/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyNIRUDKCVWILGOP-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal?
The IUPAC name of 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal (CID 129031491) is 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal is CC(C)(C=O)Cc1ccc2c(c1)CCC2(C)C.
What is the InChIKey of 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal?
The InChIKey is NIRUDKCVWILGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-15(2,11-17)10-12-5-6-14-13(9-12)7-8-16(14,3)4/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal?
3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal has a molecular weight of 230.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,2-dimethylpropanal is sourced from PubChem (CID 129031491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).