N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide

C15H23NO2 — CID 70802166

IUPACN-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide
SMILESCCC(C)C(=O)[C@H](CC1C=CC=CC1)NC(C)=O
InChIInChI=1S/C15H23NO2/c1-4-11(2)15(18)14(16-12(3)17)10-13-8-6-5-7-9-13/h5-8,11,13-14H,4,9-10H2,1-3H3,(H,16,17)/t11?,13?,14-/m0/s1
InChIKeyPCGHREFDDGAXSH-UBHUBRDASA-N
MW249.35 g/mol
LogP2.63
Rot. Bonds6

About N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide

N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide (PubChem CID 70802166) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide
PubChem CID70802166
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide
SMILESCCC(C)C(=O)[C@H](CC1C=CC=CC1)NC(C)=O
InChIInChI=1S/C15H23NO2/c1-4-11(2)15(18)14(16-12(3)17)10-13-8-6-5-7-9-13/h5-8,11,13-14H,4,9-10H2,1-3H3,(H,16,17)/t11?,13?,14-/m0/s1
InChIKeyPCGHREFDDGAXSH-UBHUBRDASA-N
XLogP2.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide (CID 70802166) is N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide is CCC(C)C(=O)[C@H](CC1C=CC=CC1)NC(C)=O.
What is the InChIKey of N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide?
The InChIKey is PCGHREFDDGAXSH-UBHUBRDASA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-11(2)15(18)14(16-12(3)17)10-13-8-6-5-7-9-13/h5-8,11,13-14H,4,9-10H2,1-3H3,(H,16,17)/t11?,13?,14-/m0/s1.
What are the key properties of N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide?
N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide has a molecular weight of 249.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclohexa-2,4-dien-1-yl-4-methyl-3-oxohexan-2-yl]acetamide is sourced from PubChem (CID 70802166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).