N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide

C9H13NO — CID 122651584

IUPACN-[(3E)-hexa-1,3,5-trien-3-yl]propanamide
SMILESC=C/C=C(\C=C)NC(=O)CC
InChIInChI=1S/C9H13NO/c1-4-7-8(5-2)10-9(11)6-3/h4-5,7H,1-2,6H2,3H3,(H,10,11)/b8-7+
InChIKeyNMETWXGGSAHXMX-BQYQJAHWSA-N
MW151.21 g/mol
LogP1.77
Rot. Bonds4

About N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide

N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide (PubChem CID 122651584) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3E)-hexa-1,3,5-trien-3-yl]propanamide
PubChem CID122651584
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC NameN-[(3E)-hexa-1,3,5-trien-3-yl]propanamide
SMILESC=C/C=C(\C=C)NC(=O)CC
InChIInChI=1S/C9H13NO/c1-4-7-8(5-2)10-9(11)6-3/h4-5,7H,1-2,6H2,3H3,(H,10,11)/b8-7+
InChIKeyNMETWXGGSAHXMX-BQYQJAHWSA-N
XLogP1.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 44386440
CID 44386440
CID 44386608
CID 44386608
CID 89418444
CID 89418444
CID 90127126
CID 90127126
CID 122651083
CID 122651083
CID 123259858
CID 123259858
CID 123461324
CID 123461324
CID 123529240
CID 123529240
CID 123770747
CID 123770747
CID 129044140
CID 129044140
CID 142251873
CID 142251873
CID 143108414
CID 143108414

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide?
The IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide (CID 122651584) is N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide.
What is the SMILES notation for N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide?
The canonical SMILES for N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide is C=C/C=C(\C=C)NC(=O)CC.
What is the InChIKey of N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide?
The InChIKey is NMETWXGGSAHXMX-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-7-8(5-2)10-9(11)6-3/h4-5,7H,1-2,6H2,3H3,(H,10,11)/b8-7+.
What are the key properties of N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide?
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide has a molecular weight of 151.21 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide is sourced from PubChem (CID 122651584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).