4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one

C17H27NO — CID 138717346

IUPAC4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one
SMILESC=C(NC(C(C)=O)C(C)(C)C1=CCCC=C1)C(C)C
InChIInChI=1S/C17H27NO/c1-12(2)13(3)18-16(14(4)19)17(5,6)15-10-8-7-9-11-15/h8,10-12,16,18H,3,7,9H2,1-2,4-6H3
InChIKeyRUBYMARAGOXZOG-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.01
Rot. Bonds6

About 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one

4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one (PubChem CID 138717346) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one
PubChem CID138717346
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one
SMILESC=C(NC(C(C)=O)C(C)(C)C1=CCCC=C1)C(C)C
InChIInChI=1S/C17H27NO/c1-12(2)13(3)18-16(14(4)19)17(5,6)15-10-8-7-9-11-15/h8,10-12,16,18H,3,7,9H2,1-2,4-6H3
InChIKeyRUBYMARAGOXZOG-UHFFFAOYSA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one (CID 138717346) is 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one is C=C(NC(C(C)=O)C(C)(C)C1=CCCC=C1)C(C)C.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one?
The InChIKey is RUBYMARAGOXZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-12(2)13(3)18-16(14(4)19)17(5,6)15-10-8-7-9-11-15/h8,10-12,16,18H,3,7,9H2,1-2,4-6H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one?
4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one has a molecular weight of 261.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-4-methyl-3-(3-methylbut-1-en-2-ylamino)pentan-2-one is sourced from PubChem (CID 138717346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).