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

C23H36O4 — CID 20587139

IUPACtert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)(C)C)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C23H36O4/c1-11-12(2)16-9-15(11)21-14-7-17(18(8-14)22(16)21)19(26-13(3)24)10-20(25)27-23(4,5)6/h11-12,14-19,21-22H,7-10H2,1-6H3
InChIKeyXBKVGDNIPSBMCK-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.46
Rot. Bonds4

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

tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (PubChem CID 20587139) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
PubChem CID20587139
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Nametert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)(C)C)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C23H36O4/c1-11-12(2)16-9-15(11)21-14-7-17(18(8-14)22(16)21)19(26-13(3)24)10-20(25)27-23(4,5)6/h11-12,14-19,21-22H,7-10H2,1-6H3
InChIKeyXBKVGDNIPSBMCK-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The IUPAC name of tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (CID 20587139) is tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.
What is the SMILES notation for tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The canonical SMILES for tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is CC(=O)OC(CC(=O)OC(C)(C)C)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The InChIKey is XBKVGDNIPSBMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-11-12(2)16-9-15(11)21-14-7-17(18(8-14)22(16)21)19(26-13(3)24)10-20(25)27-23(4,5)6/h11-12,14-19,21-22H,7-10H2,1-6H3.
What are the key properties of tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate has a molecular weight of 376.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is sourced from PubChem (CID 20587139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).