ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide

C12H25NO3 — CID 142220290

IUPACethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide
SMILESCC.CC/C(C)=C/CC(O)C(=O)N(C)OC
InChIInChI=1S/C10H19NO3.C2H6/c1-5-8(2)6-7-9(12)10(13)11(3)14-4;1-2/h6,9,12H,5,7H2,1-4H3;1-2H3/b8-6+;
InChIKeyMODLFCPXEWTAPI-WVLIHFOGSA-N
MW231.34 g/mol
LogP2.14
Rot. Bonds5

About ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide

ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide (PubChem CID 142220290) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide.

Molecular Properties

Compound Nameethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide
PubChem CID142220290
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nameethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide
SMILESCC.CC/C(C)=C/CC(O)C(=O)N(C)OC
InChIInChI=1S/C10H19NO3.C2H6/c1-5-8(2)6-7-9(12)10(13)11(3)14-4;1-2/h6,9,12H,5,7H2,1-4H3;1-2H3/b8-6+;
InChIKeyMODLFCPXEWTAPI-WVLIHFOGSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide?
The IUPAC name of ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide (CID 142220290) is ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide.
What is the SMILES notation for ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide?
The canonical SMILES for ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide is CC.CC/C(C)=C/CC(O)C(=O)N(C)OC.
What is the InChIKey of ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide?
The InChIKey is MODLFCPXEWTAPI-WVLIHFOGSA-N. The full InChI is InChI=1S/C10H19NO3.C2H6/c1-5-8(2)6-7-9(12)10(13)11(3)14-4;1-2/h6,9,12H,5,7H2,1-4H3;1-2H3/b8-6+;.
What are the key properties of ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide?
ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide has a molecular weight of 231.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-hydroxy-N-methoxy-N,5-dimethylhept-4-enamide is sourced from PubChem (CID 142220290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).