N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide

C17H27NO — CID 166117433

IUPACN-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide
SMILESC=C(NC(C)=O)C(C)C1=CC=C(C(C)CCC)CC1
InChIInChI=1S/C17H27NO/c1-6-7-12(2)16-8-10-17(11-9-16)13(3)14(4)18-15(5)19/h8,10,12-13H,4,6-7,9,11H2,1-3,5H3,(H,18,19)
InChIKeyNSMHVTJLYWEIAW-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.36
Rot. Bonds6

About N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide

N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide (PubChem CID 166117433) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide
PubChem CID166117433
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide
SMILESC=C(NC(C)=O)C(C)C1=CC=C(C(C)CCC)CC1
InChIInChI=1S/C17H27NO/c1-6-7-12(2)16-8-10-17(11-9-16)13(3)14(4)18-15(5)19/h8,10,12-13H,4,6-7,9,11H2,1-3,5H3,(H,18,19)
InChIKeyNSMHVTJLYWEIAW-UHFFFAOYSA-N
XLogP4.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide with MolForge

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Related Compounds

1-methyl-4-pentan-2-ylcyclohexa-1,3-diene
CID 144780795
1-pentan-2-ylcyclobutene
CID 123526137
ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate
CID 142963466
4-hexan-2-yl-N,N-dimethylcyclohexa-1,3-dien-1-amine
CID 145100474
1-pentan-2-ylcyclopentene
CID 21242449
N-[4-(pentan-2-ylamino)phenyl]acetamide
CID 43190900
1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine
CID 142017309
(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
CID 89171123
N-(3-fluoro-5-pentan-2-ylphenyl)acetamide
CID 155396943
2,5-dimethyloct-1-en-4-one
CID 115780450
4-acetamido-N-pentan-2-ylbenzamide
CID 2885822
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide?
The IUPAC name of N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide (CID 166117433) is N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide.
What is the SMILES notation for N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide?
The canonical SMILES for N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide is C=C(NC(C)=O)C(C)C1=CC=C(C(C)CCC)CC1.
What is the InChIKey of N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide?
The InChIKey is NSMHVTJLYWEIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-6-7-12(2)16-8-10-17(11-9-16)13(3)14(4)18-15(5)19/h8,10,12-13H,4,6-7,9,11H2,1-3,5H3,(H,18,19).
What are the key properties of N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide?
N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide has a molecular weight of 261.41 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pentan-2-ylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]acetamide is sourced from PubChem (CID 166117433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).