2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride

C14H23ClO — CID 91111642

IUPAC2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride
SMILESCCCC(C)C1CC2CCC1(C(=O)Cl)CC2
InChIInChI=1S/C14H23ClO/c1-3-4-10(2)12-9-11-5-7-14(12,8-6-11)13(15)16/h10-12H,3-9H2,1-2H3
InChIKeyRQFXSEMNZPKBBS-UHFFFAOYSA-N
MW242.79 g/mol
LogP4.38
Rot. Bonds4

About 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride

2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride (PubChem CID 91111642) has the molecular formula C14H23ClO and a molecular weight of 242.79 g/mol. Its IUPAC name is 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride.

Molecular Properties

Compound Name2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride
PubChem CID91111642
Molecular FormulaC14H23ClO
Molecular Weight242.79 g/mol
Exact Mass242.14
IUPAC Name2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride
SMILESCCCC(C)C1CC2CCC1(C(=O)Cl)CC2
InChIInChI=1S/C14H23ClO/c1-3-4-10(2)12-9-11-5-7-14(12,8-6-11)13(15)16/h10-12H,3-9H2,1-2H3
InChIKeyRQFXSEMNZPKBBS-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.79
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pentan-2-ylspiro[2.2]pentane
CID 91467438
pentan-2-yl bicyclo[2.2.2]octane-1-carboxylate
CID 18352381
2-[[(1S,3R,6S)-3-pentan-2-yl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
CID 59910135
1,2-di(pentan-2-yl)cyclopropane
CID 123763474
3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol
CID 136503544
N-ethyl-N,2,2-trimethyl-3-pentan-2-ylcyclobutan-1-amine
CID 118247212
1-butan-2-yl-1,2-dimethyl-5-pentan-2-ylcyclopentane
CID 123986680
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 69169452
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57006914
(2R)-2-methylpentanoyl chloride
CID 7160703
4-methylheptanoyl chloride
CID 14234515
2-pentan-2-yl-4-propylcyclohexane-1-carboxylic acid
CID 107889260

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride?
The IUPAC name of 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride (CID 91111642) is 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride.
What is the SMILES notation for 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride?
The canonical SMILES for 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride is CCCC(C)C1CC2CCC1(C(=O)Cl)CC2.
What is the InChIKey of 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride?
The InChIKey is RQFXSEMNZPKBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClO/c1-3-4-10(2)12-9-11-5-7-14(12,8-6-11)13(15)16/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride?
2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride has a molecular weight of 242.79 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride is sourced from PubChem (CID 91111642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).