2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde

C15H24O — CID 162849516

IUPAC2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde
SMILESCC1=C[C@@H]2[C@H](CC=O)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C15H24O/c1-11-10-13-12(6-9-16)15(11,4)8-5-7-14(13,2)3/h9-10,12-13H,5-8H2,1-4H3/t12-,13+,15-/m0/s1
InChIKeyNLXJLOFFEIORRD-GUTXKFCHSA-N
MW220.36 g/mol
LogP3.98
Rot. Bonds2

About 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde

2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde (PubChem CID 162849516) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde
PubChem CID162849516
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde
SMILESCC1=C[C@@H]2[C@H](CC=O)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C15H24O/c1-11-10-13-12(6-9-16)15(11,4)8-5-7-14(13,2)3/h9-10,12-13H,5-8H2,1-4H3/t12-,13+,15-/m0/s1
InChIKeyNLXJLOFFEIORRD-GUTXKFCHSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.98
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'}

Analyze 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde with MolForge

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Related Compounds

alpha-Campholenal
CID 1252759
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
alpha-Cyclocitral
CID 94143
1-p-Menthen-9-al
CID 520440
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-
CID 98497
2,6,10-Trimethyl-9-undecenal
CID 98403
1-Methyl-4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CID 106684
2,2,4-Trimethyl-3-cyclohexenecarboxaldehyde
CID 102680
2-Methyl-4-(2,6,6-trimethylcyclohex-2-EN-1-YL)butanal
CID 175482
Cyclohexenebutanal, alpha,2,2,6-tetramethyl-
CID 103381
3-Cyclohexene-1-propanal, beta,4-dimethyl-
CID 110923
3-Cyclohexene-1-carboxaldehyde, 1-methyl-4-(4-methyl-3-penten-1-yl)-
CID 95596

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde?
The IUPAC name of 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde (CID 162849516) is 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde?
The canonical SMILES for 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde is CC1=C[C@@H]2[C@H](CC=O)[C@@]1(C)CCCC2(C)C.
What is the InChIKey of 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde?
The InChIKey is NLXJLOFFEIORRD-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H24O/c1-11-10-13-12(6-9-16)15(11,4)8-5-7-14(13,2)3/h9-10,12-13H,5-8H2,1-4H3/t12-,13+,15-/m0/s1.
What are the key properties of 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde?
2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde has a molecular weight of 220.36 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde is sourced from PubChem (CID 162849516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).