N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide

C9H13NO2 — CID 166713700

IUPACN-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C=C(/NC=O)C(=C)COC
InChIInChI=1S/C9H13NO2/c1-4-5-9(10-7-11)8(2)6-12-3/h4-5,7H,1-2,6H2,3H3,(H,10,11)/b9-5+
InChIKeyGABHYWKDJGPWCL-WEVVVXLNSA-N
MW167.21 g/mol
LogP1.00
Rot. Bonds6

About N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide

N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide (PubChem CID 166713700) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide.

Molecular Properties

Compound NameN-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide
PubChem CID166713700
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C=C(/NC=O)C(=C)COC
InChIInChI=1S/C9H13NO2/c1-4-5-9(10-7-11)8(2)6-12-3/h4-5,7H,1-2,6H2,3H3,(H,10,11)/b9-5+
InChIKeyGABHYWKDJGPWCL-WEVVVXLNSA-N
XLogP1.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide?
The IUPAC name of N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide (CID 166713700) is N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide.
What is the SMILES notation for N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide?
The canonical SMILES for N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide is C=C/C=C(/NC=O)C(=C)COC.
What is the InChIKey of N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide?
The InChIKey is GABHYWKDJGPWCL-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-5-9(10-7-11)8(2)6-12-3/h4-5,7H,1-2,6H2,3H3,(H,10,11)/b9-5+.
What are the key properties of N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide?
N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide has a molecular weight of 167.21 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide is sourced from PubChem (CID 166713700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).