3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal

C13H14O — CID 169034672

IUPAC3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal
SMILESCC1CCc2ccc(C=CC=O)cc21
InChIInChI=1S/C13H14O/c1-10-4-6-12-7-5-11(3-2-8-14)9-13(10)12/h2-3,5,7-10H,4,6H2,1H3
InChIKeyJTJYJOIVCBXNMA-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.95
Rot. Bonds2

About 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal

3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal (PubChem CID 169034672) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal.

Molecular Properties

Compound Name3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal
PubChem CID169034672
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal
SMILESCC1CCc2ccc(C=CC=O)cc21
InChIInChI=1S/C13H14O/c1-10-4-6-12-7-5-11(3-2-8-14)9-13(10)12/h2-3,5,7-10H,4,6H2,1H3
InChIKeyJTJYJOIVCBXNMA-UHFFFAOYSA-N
XLogP2.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal?
The IUPAC name of 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal (CID 169034672) is 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal.
What is the SMILES notation for 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal?
The canonical SMILES for 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal is CC1CCc2ccc(C=CC=O)cc21.
What is the InChIKey of 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal?
The InChIKey is JTJYJOIVCBXNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-10-4-6-12-7-5-11(3-2-8-14)9-13(10)12/h2-3,5,7-10H,4,6H2,1H3.
What are the key properties of 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal?
3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal has a molecular weight of 186.25 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal is sourced from PubChem (CID 169034672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).