tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate

C22H36O3 — CID 20587123

IUPACtert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(C)(O)CC(=O)OC(C)(C)C)C3
InChIInChI=1S/C22H36O3/c1-11-12(2)15-9-14(11)19-13-7-16(20(15)19)17(8-13)22(6,24)10-18(23)25-21(3,4)5/h11-17,19-20,24H,7-10H2,1-6H3
InChIKeyUSLCENUMZAOEDC-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate

tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate (PubChem CID 20587123) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate
PubChem CID20587123
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Nametert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(C)(O)CC(=O)OC(C)(C)C)C3
InChIInChI=1S/C22H36O3/c1-11-12(2)15-9-14(11)19-13-7-16(20(15)19)17(8-13)22(6,24)10-18(23)25-21(3,4)5/h11-17,19-20,24H,7-10H2,1-6H3
InChIKeyUSLCENUMZAOEDC-UHFFFAOYSA-N
XLogP4.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate?
The IUPAC name of tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate (CID 20587123) is tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate?
The canonical SMILES for tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate is CC1C(C)C2CC1C1C3CC(C21)C(C(C)(O)CC(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate?
The InChIKey is USLCENUMZAOEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-11-12(2)15-9-14(11)19-13-7-16(20(15)19)17(8-13)22(6,24)10-18(23)25-21(3,4)5/h11-17,19-20,24H,7-10H2,1-6H3.
What are the key properties of tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate?
tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate has a molecular weight of 348.53 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate is sourced from PubChem (CID 20587123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).