N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide

C11H15NO2 — CID 145306776

IUPACN-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide
SMILESC=CC(=O)N/C(=C/C(O)=C\C)C(=C)C
InChIInChI=1S/C11H15NO2/c1-5-9(13)7-10(8(3)4)12-11(14)6-2/h5-7,13H,2-3H2,1,4H3,(H,12,14)/b9-5+,10-7+
InChIKeyVNYDGWZASSAMLE-FWMCCXIMSA-N
MW193.25 g/mol
LogP2.21
Rot. Bonds4

About N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide

N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide (PubChem CID 145306776) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide
PubChem CID145306776
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC NameN-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide
SMILESC=CC(=O)N/C(=C/C(O)=C\C)C(=C)C
InChIInChI=1S/C11H15NO2/c1-5-9(13)7-10(8(3)4)12-11(14)6-2/h5-7,13H,2-3H2,1,4H3,(H,12,14)/b9-5+,10-7+
InChIKeyVNYDGWZASSAMLE-FWMCCXIMSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide?
The IUPAC name of N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide (CID 145306776) is N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide is C=CC(=O)N/C(=C/C(O)=C\C)C(=C)C.
What is the InChIKey of N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide?
The InChIKey is VNYDGWZASSAMLE-FWMCCXIMSA-N. The full InChI is InChI=1S/C11H15NO2/c1-5-9(13)7-10(8(3)4)12-11(14)6-2/h5-7,13H,2-3H2,1,4H3,(H,12,14)/b9-5+,10-7+.
What are the key properties of N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide?
N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide has a molecular weight of 193.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide is sourced from PubChem (CID 145306776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).