4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde

C17H20O — CID 162964394

IUPAC4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde
SMILESO=Cc1ccc([C@@H]2CC=C[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H20O/c18-12-13-8-10-15(11-9-13)17-7-3-5-14-4-1-2-6-16(14)17/h3,5,8-12,14,16-17H,1-2,4,6-7H2/t14-,16-,17-/m0/s1
InChIKeyAAKSZKGMJDMLKF-XIRDDKMYSA-N
MW240.35 g/mol
LogP4.35
Rot. Bonds2

About 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde

4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde (PubChem CID 162964394) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde
PubChem CID162964394
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde
SMILESO=Cc1ccc([C@@H]2CC=C[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H20O/c18-12-13-8-10-15(11-9-13)17-7-3-5-14-4-1-2-6-16(14)17/h3,5,8-12,14,16-17H,1-2,4,6-7H2/t14-,16-,17-/m0/s1
InChIKeyAAKSZKGMJDMLKF-XIRDDKMYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-cycloheptylbenzaldehyde
CID 21484445
4-cyclooctylbenzaldehyde
CID 12923818
2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
CID 12609373
4-[2-(difluoromethyl)cyclobutyl]benzaldehyde
CID 115026728
4-[2-(fluoromethyl)cyclobutyl]benzaldehyde
CID 115019010
4-(2,2-difluorocyclohexyl)benzaldehyde
CID 83856169
ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 145030082
4-(1-methylpiperidin-2-yl)benzaldehyde
CID 20725622
4-pyrrolidin-3-ylbenzaldehyde
CID 84766958
4-[(E)-2-cyclopentylethenyl]benzaldehyde
CID 58749933
4-cyclopentyloxybenzaldehyde
CID 3152724
[(3aR,4S,7aR)-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]methanol
CID 129405394

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde?
The IUPAC name of 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde (CID 162964394) is 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde.
What is the SMILES notation for 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde?
The canonical SMILES for 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde is O=Cc1ccc([C@@H]2CC=C[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde?
The InChIKey is AAKSZKGMJDMLKF-XIRDDKMYSA-N. The full InChI is InChI=1S/C17H20O/c18-12-13-8-10-15(11-9-13)17-7-3-5-14-4-1-2-6-16(14)17/h3,5,8-12,14,16-17H,1-2,4,6-7H2/t14-,16-,17-/m0/s1.
What are the key properties of 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde?
4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde has a molecular weight of 240.35 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde is sourced from PubChem (CID 162964394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).