N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

C16H27NO3 — CID 59076478

IUPACN-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](CC=O)[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO3/c1-5-14(6-2)20-15-10-11(3)9-13(7-8-18)16(15)17-12(4)19/h8,10,13-16H,5-7,9H2,1-4H3,(H,17,19)/t13-,15+,16+/m0/s1
InChIKeyLKRQRGXKSAZCDA-NUEKZKHPSA-N
MW281.40 g/mol
LogP2.62
Rot. Bonds7

About N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 59076478) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID59076478
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC NameN-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](CC=O)[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO3/c1-5-14(6-2)20-15-10-11(3)9-13(7-8-18)16(15)17-12(4)19/h8,10,13-16H,5-7,9H2,1-4H3,(H,17,19)/t13-,15+,16+/m0/s1
InChIKeyLKRQRGXKSAZCDA-NUEKZKHPSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide with MolForge

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Related Compounds

Methyl (3r,4r,5r)-4-(acetylamino)-3-(1-ethylpropoxy)-5-(2-oxoethyl)-1-cyclohexene-1-carboxylate
CID 11723842
N-[(1R,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 58150806
N-[(1R,2R,6S)-4-methyl-2-pentan-3-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide
CID 59076453
2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
CID 59076477
N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide
CID 59076486
2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate
CID 59076494
N-[(1R,2R,6S)-6-ethenyl-4-methyl-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
CID 59076498
N-[(1R,2R,6R)-6-ethenyl-4-methyl-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
CID 59076501
N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
CID 59076503
2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid
CID 59076507
N-[(1R,2R,6S)-4-methyl-6-(2-methylpropyl)-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
CID 59076560
N-[(1R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide
CID 59076604

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 59076478) is N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)O[C@@H]1C=C(C)C[C@H](CC=O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is LKRQRGXKSAZCDA-NUEKZKHPSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-14(6-2)20-15-10-11(3)9-13(7-8-18)16(15)17-12(4)19/h8,10,13-16H,5-7,9H2,1-4H3,(H,17,19)/t13-,15+,16+/m0/s1.
What are the key properties of N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 281.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6R)-4-methyl-6-(2-oxoethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 59076478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).