4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane

C18H32ClNO3 — CID 143139713

IUPAC4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane
SMILESCC.COC(CCCl)C(=O)NC(C)(C=O)CCC1C=CCCC1
InChIInChI=1S/C16H26ClNO3.C2H6/c1-16(12-19,10-8-13-6-4-3-5-7-13)18-15(20)14(21-2)9-11-17;1-2/h4,6,12-14H,3,5,7-11H2,1-2H3,(H,18,20);1-2H3
InChIKeyHWXREBBZTLEBNU-UHFFFAOYSA-N
MW345.91 g/mol
LogP3.87
Rot. Bonds9

About 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane

4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane (PubChem CID 143139713) has the molecular formula C18H32ClNO3 and a molecular weight of 345.91 g/mol. Its IUPAC name is 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane.

Molecular Properties

Compound Name4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane
PubChem CID143139713
Molecular FormulaC18H32ClNO3
Molecular Weight345.91 g/mol
Exact Mass345.21
IUPAC Name4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane
SMILESCC.COC(CCCl)C(=O)NC(C)(C=O)CCC1C=CCCC1
InChIInChI=1S/C16H26ClNO3.C2H6/c1-16(12-19,10-8-13-6-4-3-5-7-13)18-15(20)14(21-2)9-11-17;1-2/h4,6,12-14H,3,5,7-11H2,1-2H3,(H,18,20);1-2H3
InChIKeyHWXREBBZTLEBNU-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide
CID 143139714

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane?
The IUPAC name of 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane (CID 143139713) is 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane.
What is the SMILES notation for 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane?
The canonical SMILES for 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane is CC.COC(CCCl)C(=O)NC(C)(C=O)CCC1C=CCCC1.
What is the InChIKey of 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane?
The InChIKey is HWXREBBZTLEBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3.C2H6/c1-16(12-19,10-8-13-6-4-3-5-7-13)18-15(20)14(21-2)9-11-17;1-2/h4,6,12-14H,3,5,7-11H2,1-2H3,(H,18,20);1-2H3.
What are the key properties of 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane?
4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane has a molecular weight of 345.91 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide;ethane is sourced from PubChem (CID 143139713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).