3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide

C16H27NO — CID 70853346

IUPAC3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide
SMILESCC(C)CC(=O)NCC1=C(CC(C)C)CCC=C1
InChIInChI=1S/C16H27NO/c1-12(2)9-14-7-5-6-8-15(14)11-17-16(18)10-13(3)4/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,17,18)
InChIKeySIVCXDDUWDEBCI-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.84
Rot. Bonds6

About 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide

3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide (PubChem CID 70853346) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide
PubChem CID70853346
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide
SMILESCC(C)CC(=O)NCC1=C(CC(C)C)CCC=C1
InChIInChI=1S/C16H27NO/c1-12(2)9-14-7-5-6-8-15(14)11-17-16(18)10-13(3)4/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,17,18)
InChIKeySIVCXDDUWDEBCI-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide?
The IUPAC name of 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide (CID 70853346) is 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide?
The canonical SMILES for 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide is CC(C)CC(=O)NCC1=C(CC(C)C)CCC=C1.
What is the InChIKey of 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide?
The InChIKey is SIVCXDDUWDEBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12(2)9-14-7-5-6-8-15(14)11-17-16(18)10-13(3)4/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide?
3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide has a molecular weight of 249.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]methyl]butanamide is sourced from PubChem (CID 70853346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).