1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate

C21H35ClO2 — CID 139519763

IUPAC1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(Cl)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C21H35ClO2/c1-18(2,3)13-21(22,19(4,5)6)17(23)24-20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,7-13H2,1-6H3
InChIKeyLBYFKKHGJQBYRQ-UHFFFAOYSA-N
MW354.96 g/mol
LogP5.96
Rot. Bonds3

About 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate

1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate (PubChem CID 139519763) has the molecular formula C21H35ClO2 and a molecular weight of 354.96 g/mol. Its IUPAC name is 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate.

Molecular Properties

Compound Name1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate
PubChem CID139519763
Molecular FormulaC21H35ClO2
Molecular Weight354.96 g/mol
Exact Mass354.23
IUPAC Name1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(Cl)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C21H35ClO2/c1-18(2,3)13-21(22,19(4,5)6)17(23)24-20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,7-13H2,1-6H3
InChIKeyLBYFKKHGJQBYRQ-UHFFFAOYSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.96
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate?
The IUPAC name of 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate (CID 139519763) is 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate.
What is the SMILES notation for 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate?
The canonical SMILES for 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate is CC(C)(C)CC(Cl)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(C)(C)C.
What is the InChIKey of 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate?
The InChIKey is LBYFKKHGJQBYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClO2/c1-18(2,3)13-21(22,19(4,5)6)17(23)24-20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,7-13H2,1-6H3.
What are the key properties of 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate?
1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate has a molecular weight of 354.96 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate is sourced from PubChem (CID 139519763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).