N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide

C9H13NO2 — CID 145176136

IUPACN-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide
SMILESC=C(/C=C\C(=C)N(C)C=O)OC
InChIInChI=1S/C9H13NO2/c1-8(10(3)7-11)5-6-9(2)12-4/h5-7H,1-2H2,3-4H3/b6-5-
InChIKeyIBCXWRLIEHIMEL-WAYWQWQTSA-N
MW167.21 g/mol
LogP1.30
Rot. Bonds5

About N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide

N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide (PubChem CID 145176136) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide
PubChem CID145176136
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide
SMILESC=C(/C=C\C(=C)N(C)C=O)OC
InChIInChI=1S/C9H13NO2/c1-8(10(3)7-11)5-6-9(2)12-4/h5-7H,1-2H2,3-4H3/b6-5-
InChIKeyIBCXWRLIEHIMEL-WAYWQWQTSA-N
XLogP1.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide?
The IUPAC name of N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide (CID 145176136) is N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide.
What is the SMILES notation for N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide?
The canonical SMILES for N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide is C=C(/C=C\C(=C)N(C)C=O)OC.
What is the InChIKey of N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide?
The InChIKey is IBCXWRLIEHIMEL-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(10(3)7-11)5-6-9(2)12-4/h5-7H,1-2H2,3-4H3/b6-5-.
What are the key properties of N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide?
N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide has a molecular weight of 167.21 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide is sourced from PubChem (CID 145176136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).