3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane

C23H39Cl — CID 173445748

IUPAC3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC(C2)C1CCCCC(Cl)C1C2CCC(C2)C1(C)C
InChIInChI=1S/C23H39Cl/c1-22(2)17-11-9-15(13-17)19(22)7-5-6-8-20(24)21-16-10-12-18(14-16)23(21,3)4/h15-21H,5-14H2,1-4H3
InChIKeyGDHXTWBLEIWBDY-UHFFFAOYSA-N
MW351.02 g/mol
LogP7.30
Rot. Bonds6

About 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane

3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane (PubChem CID 173445748) has the molecular formula C23H39Cl and a molecular weight of 351.02 g/mol. Its IUPAC name is 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane
PubChem CID173445748
Molecular FormulaC23H39Cl
Molecular Weight351.02 g/mol
Exact Mass350.27
IUPAC Name3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC(C2)C1CCCCC(Cl)C1C2CCC(C2)C1(C)C
InChIInChI=1S/C23H39Cl/c1-22(2)17-11-9-15(13-17)19(22)7-5-6-8-20(24)21-16-10-12-18(14-16)23(21,3)4/h15-21H,5-14H2,1-4H3
InChIKeyGDHXTWBLEIWBDY-UHFFFAOYSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.02
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane
CID 50741626
1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol
CID 21332842
2-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanol
CID 102267718
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 14779202
2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol
CID 21390620
3-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 54247080
5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
CID 71319236
N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride
CID 90674817
(1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane
CID 95241864
[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate
CID 14335936
1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylbut-3-en-1-ol
CID 70605401
2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal
CID 22914140

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane (CID 173445748) is 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane is CC1(C)C2CCC(C2)C1CCCCC(Cl)C1C2CCC(C2)C1(C)C.
What is the InChIKey of 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The InChIKey is GDHXTWBLEIWBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39Cl/c1-22(2)17-11-9-15(13-17)19(22)7-5-6-8-20(24)21-16-10-12-18(14-16)23(21,3)4/h15-21H,5-14H2,1-4H3.
What are the key properties of 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane?
3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane has a molecular weight of 351.02 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 173445748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).