N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide

C14H25NO2 — CID 101135113

IUPACN-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide
SMILESCCC(C)CO[C@H]1C=C(C)CC[C@H]1NC(C)=O
InChIInChI=1S/C14H25NO2/c1-5-10(2)9-17-14-8-11(3)6-7-13(14)15-12(4)16/h8,10,13-14H,5-7,9H2,1-4H3,(H,15,16)/t10?,13-,14+/m1/s1
InChIKeyBPAWGKHDMMWHOH-ADSMYIAOSA-N
MW239.36 g/mol
LogP2.66
Rot. Bonds5

About N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide

N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide (PubChem CID 101135113) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide
PubChem CID101135113
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC NameN-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide
SMILESCCC(C)CO[C@H]1C=C(C)CC[C@H]1NC(C)=O
InChIInChI=1S/C14H25NO2/c1-5-10(2)9-17-14-8-11(3)6-7-13(14)15-12(4)16/h8,10,13-14H,5-7,9H2,1-4H3,(H,15,16)/t10?,13-,14+/m1/s1
InChIKeyBPAWGKHDMMWHOH-ADSMYIAOSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide (CID 101135113) is N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide is CCC(C)CO[C@H]1C=C(C)CC[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide?
The InChIKey is BPAWGKHDMMWHOH-ADSMYIAOSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-10(2)9-17-14-8-11(3)6-7-13(14)15-12(4)16/h8,10,13-14H,5-7,9H2,1-4H3,(H,15,16)/t10?,13-,14+/m1/s1.
What are the key properties of N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide?
N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide has a molecular weight of 239.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 101135113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).