N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide

C13H21NO2 — CID 20659772

IUPACN-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide
SMILESC/C=C/C(NC(=O)C1CCCCC1)C(C)=O
InChIInChI=1S/C13H21NO2/c1-3-7-12(10(2)15)14-13(16)11-8-5-4-6-9-11/h3,7,11-12H,4-6,8-9H2,1-2H3,(H,14,16)/b7-3+
InChIKeyLBJLJAUCQQJDAP-XVNBXDOJSA-N
MW223.32 g/mol
LogP2.22
Rot. Bonds4

About N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide

N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide (PubChem CID 20659772) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide
PubChem CID20659772
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide
SMILESC/C=C/C(NC(=O)C1CCCCC1)C(C)=O
InChIInChI=1S/C13H21NO2/c1-3-7-12(10(2)15)14-13(16)11-8-5-4-6-9-11/h3,7,11-12H,4-6,8-9H2,1-2H3,(H,14,16)/b7-3+
InChIKeyLBJLJAUCQQJDAP-XVNBXDOJSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 162644302
CID 162644302
CID 168296804
CID 168296804
CID 39969360
CID 39969360
CID 176578766
CID 176578766
CID 129716698
CID 129716698
CID 42891783
CID 42891783
CID 45858566
CID 45858566
CID 45858610
CID 45858610
CID 51583259
CID 51583259
CID 14294997
CID 14294997
CID 14503636
CID 14503636
CID 54012954
CID 54012954

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide (CID 20659772) is N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide is C/C=C/C(NC(=O)C1CCCCC1)C(C)=O.
What is the InChIKey of N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide?
The InChIKey is LBJLJAUCQQJDAP-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-7-12(10(2)15)14-13(16)11-8-5-4-6-9-11/h3,7,11-12H,4-6,8-9H2,1-2H3,(H,14,16)/b7-3+.
What are the key properties of N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide?
N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide has a molecular weight of 223.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-oxohex-4-en-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 20659772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).