N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide

C10H13NO2 — CID 58819118

IUPACN-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide
SMILESC=C/C=C\C(=C)NC(=O)CC(C)=O
InChIInChI=1S/C10H13NO2/c1-4-5-6-8(2)11-10(13)7-9(3)12/h4-6H,1-2,7H2,3H3,(H,11,13)/b6-5-
InChIKeyMKHFGLZJBQWSDQ-WAYWQWQTSA-N
MW179.22 g/mol
LogP1.34
Rot. Bonds5

About N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide

N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide (PubChem CID 58819118) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide
PubChem CID58819118
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC NameN-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide
SMILESC=C/C=C\C(=C)NC(=O)CC(C)=O
InChIInChI=1S/C10H13NO2/c1-4-5-6-8(2)11-10(13)7-9(3)12/h4-6H,1-2,7H2,3H3,(H,11,13)/b6-5-
InChIKeyMKHFGLZJBQWSDQ-WAYWQWQTSA-N
XLogP1.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide?
The IUPAC name of N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide (CID 58819118) is N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide.
What is the SMILES notation for N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide?
The canonical SMILES for N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide is C=C/C=C\C(=C)NC(=O)CC(C)=O.
What is the InChIKey of N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide?
The InChIKey is MKHFGLZJBQWSDQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-5-6-8(2)11-10(13)7-9(3)12/h4-6H,1-2,7H2,3H3,(H,11,13)/b6-5-.
What are the key properties of N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide?
N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide has a molecular weight of 179.22 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-oxobutanamide is sourced from PubChem (CID 58819118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).