N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide

C9H11NO2 — CID 167132961

IUPACN-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide
SMILESC=C/C(O)=C\C=C(/C=C)NC=O
InChIInChI=1S/C9H11NO2/c1-3-8(10-7-11)5-6-9(12)4-2/h3-7,12H,1-2H2,(H,10,11)/b8-5+,9-6+
InChIKeyTVDBUGDRFCBSHZ-XVYDYJIPSA-N
MW165.19 g/mol
LogP1.43
Rot. Bonds5

About N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide

N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide (PubChem CID 167132961) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide.

Molecular Properties

Compound NameN-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide
PubChem CID167132961
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC NameN-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide
SMILESC=C/C(O)=C\C=C(/C=C)NC=O
InChIInChI=1S/C9H11NO2/c1-3-8(10-7-11)5-6-9(12)4-2/h3-7,12H,1-2H2,(H,10,11)/b8-5+,9-6+
InChIKeyTVDBUGDRFCBSHZ-XVYDYJIPSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.43
H-Bond Donors ≤ 52
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-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide?
The IUPAC name of N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide (CID 167132961) is N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide.
What is the SMILES notation for N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide?
The canonical SMILES for N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide is C=C/C(O)=C\C=C(/C=C)NC=O.
What is the InChIKey of N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide?
The InChIKey is TVDBUGDRFCBSHZ-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-8(10-7-11)5-6-9(12)4-2/h3-7,12H,1-2H2,(H,10,11)/b8-5+,9-6+.
What are the key properties of N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide?
N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide has a molecular weight of 165.19 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]formamide is sourced from PubChem (CID 167132961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).