N-butan-2-ylhexa-2,4-dienamide

C10H17NO — CID 76545623

IUPACN-butan-2-ylhexa-2,4-dienamide
SMILESCC=CC=CC(=O)NC(C)CC
InChIInChI=1S/C10H17NO/c1-4-6-7-8-10(12)11-9(3)5-2/h4,6-9H,5H2,1-3H3,(H,11,12)
InChIKeySMNBNLTXGHBZMK-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.03
Rot. Bonds4

About N-butan-2-ylhexa-2,4-dienamide

N-butan-2-ylhexa-2,4-dienamide (PubChem CID 76545623) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is N-butan-2-ylhexa-2,4-dienamide.

Molecular Properties

Compound NameN-butan-2-ylhexa-2,4-dienamide
PubChem CID76545623
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC NameN-butan-2-ylhexa-2,4-dienamide
SMILESCC=CC=CC(=O)NC(C)CC
InChIInChI=1S/C10H17NO/c1-4-6-7-8-10(12)11-9(3)5-2/h4,6-9H,5H2,1-3H3,(H,11,12)
InChIKeySMNBNLTXGHBZMK-UHFFFAOYSA-N
XLogP2.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2R)-butan-2-yl]but-2-enamide
CID 55299648
(2E,4E,8Z)-N-butan-2-yldeca-2,4,8-trienamide
CID 87311086
N-(4-hydroxybutan-2-yl)hexa-2,4-dienamide
CID 115283586
(2E)-N-heptan-2-ylhexa-2,4-dienamide
CID 78841357
(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
CID 61132393
N-(1-hydroxy-3-methylbutan-2-yl)hexa-2,4-dienamide
CID 79252380
(2E,4E,8Z,11Z)-N-[(2S)-butan-2-yl]tetradeca-2,4,8,11-tetraenamide
CID 163042941
(2E,4E,8Z,11E)-N-[(2S)-butan-2-yl]tetradeca-2,4,8,11-tetraenamide
CID 163042942
N-(4-phenylbutan-2-yl)hexa-2,4-dienamide
CID 78784970
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid
CID 163123713
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
CID 43407051

Frequently Asked Questions

What is the IUPAC name of N-butan-2-ylhexa-2,4-dienamide?
The IUPAC name of N-butan-2-ylhexa-2,4-dienamide (CID 76545623) is N-butan-2-ylhexa-2,4-dienamide.
What is the SMILES notation for N-butan-2-ylhexa-2,4-dienamide?
The canonical SMILES for N-butan-2-ylhexa-2,4-dienamide is CC=CC=CC(=O)NC(C)CC.
What is the InChIKey of N-butan-2-ylhexa-2,4-dienamide?
The InChIKey is SMNBNLTXGHBZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-6-7-8-10(12)11-9(3)5-2/h4,6-9H,5H2,1-3H3,(H,11,12).
What are the key properties of N-butan-2-ylhexa-2,4-dienamide?
N-butan-2-ylhexa-2,4-dienamide has a molecular weight of 167.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylhexa-2,4-dienamide is sourced from PubChem (CID 76545623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).