14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal

C21H36Cl2O2 — CID 91476030

IUPAC14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal
SMILESO=CCCCCCC(Cl)(Cl)CCCCCCCOC1CC2CCC1C2
InChIInChI=1S/C21H36Cl2O2/c22-21(23,13-7-3-4-8-14-24)12-6-2-1-5-9-15-25-20-17-18-10-11-19(20)16-18/h14,18-20H,1-13,15-17H2
InChIKeyFXUWLBRIQNPERS-UHFFFAOYSA-N
MW391.42 g/mol
LogP6.86
Rot. Bonds15

About 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal

14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal (PubChem CID 91476030) has the molecular formula C21H36Cl2O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal.

Molecular Properties

Compound Name14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal
PubChem CID91476030
Molecular FormulaC21H36Cl2O2
Molecular Weight391.42 g/mol
Exact Mass390.21
IUPAC Name14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal
SMILESO=CCCCCCC(Cl)(Cl)CCCCCCCOC1CC2CCC1C2
InChIInChI=1S/C21H36Cl2O2/c22-21(23,13-7-3-4-8-14-24)12-6-2-1-5-9-15-25-20-17-18-10-11-19(20)16-18/h14,18-20H,1-13,15-17H2
InChIKeyFXUWLBRIQNPERS-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal
CID 91486739
4-(2-bicyclo[2.2.1]heptanyloxy)butanal
CID 54143270
2-hexoxybicyclo[2.2.1]heptane
CID 56615606
6-cyclopentyloxyhexanal
CID 129416066
2-(2-methoxyethoxy)bicyclo[2.2.1]heptane
CID 12652893
(1S,2S,4R)-2-prop-2-enoxybicyclo[2.2.1]heptane
CID 102261355
16-(16-oxohexadecoxy)hexadecanal
CID 87509641
10-(10-oxodecoxy)decanal
CID 151900645
CID 154594551
CID 154594551
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl] formate
CID 98108160
(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 53326038
8-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;4-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol;5-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol;tris(methyl 2-methylprop-2-enoate)
CID 160779860

Frequently Asked Questions

What is the IUPAC name of 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal?
The IUPAC name of 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal (CID 91476030) is 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal.
What is the SMILES notation for 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal?
The canonical SMILES for 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal is O=CCCCCCC(Cl)(Cl)CCCCCCCOC1CC2CCC1C2.
What is the InChIKey of 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal?
The InChIKey is FXUWLBRIQNPERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36Cl2O2/c22-21(23,13-7-3-4-8-14-24)12-6-2-1-5-9-15-25-20-17-18-10-11-19(20)16-18/h14,18-20H,1-13,15-17H2.
What are the key properties of 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal?
14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal has a molecular weight of 391.42 g/mol, XLogP of 6.86, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal is sourced from PubChem (CID 91476030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).