5-bromopentyl adamantane-1-carboxylate

C16H25BrO2 — CID 102110457

IUPAC5-bromopentyl adamantane-1-carboxylate
SMILESO=C(OCCCCCBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25BrO2/c17-4-2-1-3-5-19-15(18)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2
InChIKeySCAFDRTWNLTZMG-UHFFFAOYSA-N
MW329.28 g/mol
LogP4.31
Rot. Bonds6

About 5-bromopentyl adamantane-1-carboxylate

5-bromopentyl adamantane-1-carboxylate (PubChem CID 102110457) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 5-bromopentyl adamantane-1-carboxylate.

Molecular Properties

Compound Name5-bromopentyl adamantane-1-carboxylate
PubChem CID102110457
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name5-bromopentyl adamantane-1-carboxylate
SMILESO=C(OCCCCCBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25BrO2/c17-4-2-1-3-5-19-15(18)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2
InChIKeySCAFDRTWNLTZMG-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-adamantanecarboxylate
CID 123141
Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
CID 136553
3,5-Dimethyladamantane-1-carboxylic acid, methyl ester
CID 2834543
Methyl 3-bromoadamantane-1-carboxylate
CID 606293
Isopropyl adamantane-1-carboxylate
CID 585453
Adamantane-1-carboxylic acid, butyl ester
CID 12670037
Dodecyl 1-adamantanecarboxylate
CID 585432
Hexyl 1-adamantanecarboxylate
CID 585438
Methyl 3-bromo-1-adamantaneacetate
CID 610084
Ethyl 3,5-dimethyladamantane-1-carboxylate
CID 595947
1-Adamantanecarboxylic acid, 2-butyl ester
CID 585439
3-Ethyladamantane-1-carboxylic acid, methyl ester
CID 57888623

Frequently Asked Questions

What is the IUPAC name of 5-bromopentyl adamantane-1-carboxylate?
The IUPAC name of 5-bromopentyl adamantane-1-carboxylate (CID 102110457) is 5-bromopentyl adamantane-1-carboxylate.
What is the SMILES notation for 5-bromopentyl adamantane-1-carboxylate?
The canonical SMILES for 5-bromopentyl adamantane-1-carboxylate is O=C(OCCCCCBr)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-bromopentyl adamantane-1-carboxylate?
The InChIKey is SCAFDRTWNLTZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c17-4-2-1-3-5-19-15(18)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2.
What are the key properties of 5-bromopentyl adamantane-1-carboxylate?
5-bromopentyl adamantane-1-carboxylate has a molecular weight of 329.28 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentyl adamantane-1-carboxylate is sourced from PubChem (CID 102110457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).