6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate

C20H36O2 — CID 15851152

IUPAC6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCCC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H36O2/c1-19(2,3)18(21)22-13-9-7-6-8-10-15-11-12-16-14-17(15)20(16,4)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-/m0/s1
InChIKeyKOVPHBMWXGYZTF-ULQDDVLXSA-N
MW308.51 g/mol
LogP5.60
Rot. Bonds7

About 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate

6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate (PubChem CID 15851152) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate
PubChem CID15851152
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCCC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H36O2/c1-19(2,3)18(21)22-13-9-7-6-8-10-15-11-12-16-14-17(15)20(16,4)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-/m0/s1
InChIKeyKOVPHBMWXGYZTF-ULQDDVLXSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
CID 101075390
tert-butyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 102577946
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
heptadecyl 2,2-dimethylpropanoate
CID 568514
2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one
CID 22972958
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
2-[carboxymethyl-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]amino]acetic acid
CID 146185996
ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate
CID 169490565
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid
CID 118517285

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate?
The IUPAC name of 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate (CID 15851152) is 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate.
What is the SMILES notation for 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate?
The canonical SMILES for 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCCC[C@H]1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate?
The InChIKey is KOVPHBMWXGYZTF-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H36O2/c1-19(2,3)18(21)22-13-9-7-6-8-10-15-11-12-16-14-17(15)20(16,4)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-/m0/s1.
What are the key properties of 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate?
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate has a molecular weight of 308.51 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15851152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).