N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide

C11H17NO — CID 89222292

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide
SMILESCC(C)C(=O)NCC1=CCCC=C1
InChIInChI=1S/C11H17NO/c1-9(2)11(13)12-8-10-6-4-3-5-7-10/h4,6-7,9H,3,5,8H2,1-2H3,(H,12,13)
InChIKeyVDCLOLBIFXBHJD-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.04
Rot. Bonds3

About N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide

N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide (PubChem CID 89222292) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide
PubChem CID89222292
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide
SMILESCC(C)C(=O)NCC1=CCCC=C1
InChIInChI=1S/C11H17NO/c1-9(2)11(13)12-8-10-6-4-3-5-7-10/h4,6-7,9H,3,5,8H2,1-2H3,(H,12,13)
InChIKeyVDCLOLBIFXBHJD-UHFFFAOYSA-N
XLogP2.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide (CID 89222292) is N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide is CC(C)C(=O)NCC1=CCCC=C1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide?
The InChIKey is VDCLOLBIFXBHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)11(13)12-8-10-6-4-3-5-7-10/h4,6-7,9H,3,5,8H2,1-2H3,(H,12,13).
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide?
N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide has a molecular weight of 179.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpropanamide is sourced from PubChem (CID 89222292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).