5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide

C13H21NO — CID 123431948

IUPAC5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide
SMILESC=C(C)C(=CC=C(C)C)C(=O)NC(C)C
InChIInChI=1S/C13H21NO/c1-9(2)7-8-12(10(3)4)13(15)14-11(5)6/h7-8,11H,3H2,1-2,4-6H3,(H,14,15)
InChIKeyZUZYITYHMSLKKQ-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.98
Rot. Bonds4

About 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide

5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide (PubChem CID 123431948) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide.

Molecular Properties

Compound Name5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide
PubChem CID123431948
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide
SMILESC=C(C)C(=CC=C(C)C)C(=O)NC(C)C
InChIInChI=1S/C13H21NO/c1-9(2)7-8-12(10(3)4)13(15)14-11(5)6/h7-8,11H,3H2,1-2,4-6H3,(H,14,15)
InChIKeyZUZYITYHMSLKKQ-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide?
The IUPAC name of 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide (CID 123431948) is 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide.
What is the SMILES notation for 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide?
The canonical SMILES for 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide is C=C(C)C(=CC=C(C)C)C(=O)NC(C)C.
What is the InChIKey of 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide?
The InChIKey is ZUZYITYHMSLKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-9(2)7-8-12(10(3)4)13(15)14-11(5)6/h7-8,11H,3H2,1-2,4-6H3,(H,14,15).
What are the key properties of 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide?
5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide has a molecular weight of 207.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-propan-2-yl-2-prop-1-en-2-ylhexa-2,4-dienamide is sourced from PubChem (CID 123431948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).