2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide

C13H24ClNO — CID 123980846

IUPAC2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide
SMILESCC1(NC(=O)CCl)CCC(C)(C)C(C)(C)C1
InChIInChI=1S/C13H24ClNO/c1-11(2)6-7-13(5,9-12(11,3)4)15-10(16)8-14/h6-9H2,1-5H3,(H,15,16)
InChIKeyHVBPUXWJNNSCGG-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.34
Rot. Bonds2

About 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide

2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide (PubChem CID 123980846) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide
PubChem CID123980846
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide
SMILESCC1(NC(=O)CCl)CCC(C)(C)C(C)(C)C1
InChIInChI=1S/C13H24ClNO/c1-11(2)6-7-13(5,9-12(11,3)4)15-10(16)8-14/h6-9H2,1-5H3,(H,15,16)
InChIKeyHVBPUXWJNNSCGG-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide?
The IUPAC name of 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide (CID 123980846) is 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide.
What is the SMILES notation for 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide?
The canonical SMILES for 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide is CC1(NC(=O)CCl)CCC(C)(C)C(C)(C)C1.
What is the InChIKey of 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide?
The InChIKey is HVBPUXWJNNSCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-11(2)6-7-13(5,9-12(11,3)4)15-10(16)8-14/h6-9H2,1-5H3,(H,15,16).
What are the key properties of 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide?
2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide has a molecular weight of 245.79 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3,3,4,4-pentamethylcyclohexyl)acetamide is sourced from PubChem (CID 123980846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).