2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde

C16H18O3 — CID 174478844

IUPAC2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde
SMILESCC(C)CC(=O)C1Cc2ccccc2C1C(=O)C=O
InChIInChI=1S/C16H18O3/c1-10(2)7-14(18)13-8-11-5-3-4-6-12(11)16(13)15(19)9-17/h3-6,9-10,13,16H,7-8H2,1-2H3
InChIKeyMSAHVNOWWHSUGF-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.33
Rot. Bonds5

About 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde

2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde (PubChem CID 174478844) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde
PubChem CID174478844
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde
SMILESCC(C)CC(=O)C1Cc2ccccc2C1C(=O)C=O
InChIInChI=1S/C16H18O3/c1-10(2)7-14(18)13-8-11-5-3-4-6-12(11)16(13)15(19)9-17/h3-6,9-10,13,16H,7-8H2,1-2H3
InChIKeyMSAHVNOWWHSUGF-UHFFFAOYSA-N
XLogP2.33
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 21427203
(1S,2R)-1-N,1-N-dimethyl-2,3-dihydro-1H-indene-1,2-dicarboxamide
CID 10681080
[13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate
CID 166987425
1-carbamoyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 91536565
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
2-N-methyl-2,3-dihydro-1H-indene-1,2-dicarboxamide
CID 68988883
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dimethylbutanoic acid
CID 83147914
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 174998232
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methylbutyl)urea
CID 110894408
2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid
CID 66418561

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde (CID 174478844) is 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde is CC(C)CC(=O)C1Cc2ccccc2C1C(=O)C=O.
What is the InChIKey of 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde?
The InChIKey is MSAHVNOWWHSUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-10(2)7-14(18)13-8-11-5-3-4-6-12(11)16(13)15(19)9-17/h3-6,9-10,13,16H,7-8H2,1-2H3.
What are the key properties of 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde?
2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde has a molecular weight of 258.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutanoyl)-2,3-dihydro-1H-inden-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174478844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).