2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride

C11H19ClO — CID 169447512

IUPAC2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride
SMILESCC1(C)CCC(C(=O)Cl)C(C)(C)C1
InChIInChI=1S/C11H19ClO/c1-10(2)6-5-8(9(12)13)11(3,4)7-10/h8H,5-7H2,1-4H3
InChIKeyNWMYDSUTPQWCIV-UHFFFAOYSA-N
MW202.72 g/mol
LogP3.60
Rot. Bonds1

About 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride

2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride (PubChem CID 169447512) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride
PubChem CID169447512
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride
SMILESCC1(C)CCC(C(=O)Cl)C(C)(C)C1
InChIInChI=1S/C11H19ClO/c1-10(2)6-5-8(9(12)13)11(3,4)7-10/h8H,5-7H2,1-4H3
InChIKeyNWMYDSUTPQWCIV-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
trans-(1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarbonyl chloride
CID 165352423
(1R)-1,2,2-trimethylcyclopentane-1,3-dicarbonyl chloride
CID 91532547
3,3,5,5-tetramethylcyclooctane-1-carbonyl chloride
CID 123734463
(2R)-1,1,2,5,5-pentamethylcyclohexane
CID 147149776
(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride
CID 86307397
4-hydroxy-2,2,4-trimethylcyclohexane-1-carboxamide
CID 90243249
cis-(1R,2S)-1-methylcyclopropane-1,2-dicarbonyl chloride
CID 131845501
cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane
CID 144739628
2-methyl-2-prop-1-enylcyclopropane-1-carbonyl chloride
CID 57357803
2-tert-butyl-1,1,5,5-tetramethylcyclohexane
CID 91142167
trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 126657384

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride?
The IUPAC name of 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride (CID 169447512) is 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride?
The canonical SMILES for 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride is CC1(C)CCC(C(=O)Cl)C(C)(C)C1.
What is the InChIKey of 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride?
The InChIKey is NWMYDSUTPQWCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO/c1-10(2)6-5-8(9(12)13)11(3,4)7-10/h8H,5-7H2,1-4H3.
What are the key properties of 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride?
2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride has a molecular weight of 202.72 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 169447512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).