2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen

C17H31NO2 — CID 145466421

IUPAC2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen
SMILESC=C(C)C(=O)C(NC(=O)CC1CCCCC1)C(C)(C)C.[H][H]
InChIInChI=1S/C17H29NO2.H2/c1-12(2)15(20)16(17(3,4)5)18-14(19)11-13-9-7-6-8-10-13;/h13,16H,1,6-11H2,2-5H3,(H,18,19);1H
InChIKeyXSAPQYZFVHOJND-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.88
Rot. Bonds5

About 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen

2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen (PubChem CID 145466421) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen.

Molecular Properties

Compound Name2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen
PubChem CID145466421
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen
SMILESC=C(C)C(=O)C(NC(=O)CC1CCCCC1)C(C)(C)C.[H][H]
InChIInChI=1S/C17H29NO2.H2/c1-12(2)15(20)16(17(3,4)5)18-14(19)11-13-9-7-6-8-10-13;/h13,16H,1,6-11H2,2-5H3,(H,18,19);1H
InChIKeyXSAPQYZFVHOJND-UHFFFAOYSA-N
XLogP3.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen?
The IUPAC name of 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen (CID 145466421) is 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen.
What is the SMILES notation for 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen?
The canonical SMILES for 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen is C=C(C)C(=O)C(NC(=O)CC1CCCCC1)C(C)(C)C.[H][H].
What is the InChIKey of 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen?
The InChIKey is XSAPQYZFVHOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2.H2/c1-12(2)15(20)16(17(3,4)5)18-14(19)11-13-9-7-6-8-10-13;/h13,16H,1,6-11H2,2-5H3,(H,18,19);1H.
What are the key properties of 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen?
2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen has a molecular weight of 281.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide;molecular hydrogen is sourced from PubChem (CID 145466421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).