(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate

C25H42O2 — CID 123413634

IUPAC(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCC1(OC(=O)C(CC(C)(C)C)C(C)(C)C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C25H42O2/c1-8-25(27-22(26)19(24(5,6)7)14-23(2,3)4)13-17-12-18(25)21-16-10-9-15(11-16)20(17)21/h15-21H,8-14H2,1-7H3
InChIKeyPKXIHWHDZBECDT-UHFFFAOYSA-N
MW374.61 g/mol
LogP6.48
Rot. Bonds4

About (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 123413634) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID123413634
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCC1(OC(=O)C(CC(C)(C)C)C(C)(C)C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C25H42O2/c1-8-25(27-22(26)19(24(5,6)7)14-23(2,3)4)13-17-12-18(25)21-16-10-9-15(11-16)20(17)21/h15-21H,8-14H2,1-7H3
InChIKeyPKXIHWHDZBECDT-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate (CID 123413634) is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate is CCC1(OC(=O)C(CC(C)(C)C)C(C)(C)C)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is PKXIHWHDZBECDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-8-25(27-22(26)19(24(5,6)7)14-23(2,3)4)13-17-12-18(25)21-16-10-9-15(11-16)20(17)21/h15-21H,8-14H2,1-7H3.
What are the key properties of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate?
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 374.61 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 123413634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).