2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde

C17H24O4 — CID 88970878

IUPAC2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde
SMILESCCOC(COc1ccc2c(c1)CC[C@H]2CC=O)OCC
InChIInChI=1S/C17H24O4/c1-3-19-17(20-4-2)12-21-15-7-8-16-13(9-10-18)5-6-14(16)11-15/h7-8,10-11,13,17H,3-6,9,12H2,1-2H3/t13-/m0/s1
InChIKeyBDNOLRZYVXURNT-ZDUSSCGKSA-N
MW292.38 g/mol
LogP3.08
Rot. Bonds9

About 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde

2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde (PubChem CID 88970878) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde
PubChem CID88970878
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde
SMILESCCOC(COc1ccc2c(c1)CC[C@H]2CC=O)OCC
InChIInChI=1S/C17H24O4/c1-3-19-17(20-4-2)12-21-15-7-8-16-13(9-10-18)5-6-14(16)11-15/h7-8,10-11,13,17H,3-6,9,12H2,1-2H3/t13-/m0/s1
InChIKeyBDNOLRZYVXURNT-ZDUSSCGKSA-N
XLogP3.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde?
The IUPAC name of 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde (CID 88970878) is 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde is CCOC(COc1ccc2c(c1)CC[C@H]2CC=O)OCC.
What is the InChIKey of 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde?
The InChIKey is BDNOLRZYVXURNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-19-17(20-4-2)12-21-15-7-8-16-13(9-10-18)5-6-14(16)11-15/h7-8,10-11,13,17H,3-6,9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde?
2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde has a molecular weight of 292.38 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde is sourced from PubChem (CID 88970878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).