(2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one

C14H25NO — CID 142978395

IUPAC(2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one
SMILESCCCCCC(=O)[C@@H](N)CC1CC=CCC1
InChIInChI=1S/C14H25NO/c1-2-3-5-10-14(16)13(15)11-12-8-6-4-7-9-12/h4,6,12-13H,2-3,5,7-11,15H2,1H3/t12?,13-/m0/s1
InChIKeyYGFCRQRDVMCBQI-ABLWVSNPSA-N
MW223.36 g/mol
LogP3.21
Rot. Bonds7

About (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one

(2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one (PubChem CID 142978395) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one.

Molecular Properties

Compound Name(2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one
PubChem CID142978395
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one
SMILESCCCCCC(=O)[C@@H](N)CC1CC=CCC1
InChIInChI=1S/C14H25NO/c1-2-3-5-10-14(16)13(15)11-12-8-6-4-7-9-12/h4,6,12-13H,2-3,5,7-11,15H2,1H3/t12?,13-/m0/s1
InChIKeyYGFCRQRDVMCBQI-ABLWVSNPSA-N
XLogP3.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2E,6E,10R,11R)-10-amino-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 46937360
1-[2-[1-(2-Amino-3-fluorocyclohex-3-en-1-yl)ethyl]cyclopropyl]propan-1-one
CID 91087525
1-(6-Amino-4-fluoro-1,3-dimethylcyclohex-2-en-1-yl)ethanone
CID 164139628
3-amino-5-[2-ethyl-3-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)penta-1,3-dien-2-yl]-1-propylcycloprop-2-en-1-yl]pentan-2-one
CID 166689092
4-Amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one
CID 166959401
2-amino-1-[(2Z)-1-fluorocyclooct-2-en-1-yl]ethanone
CID 172197957
3-Amino-1-(2,6,6-trimethyl-cyclohex-3-enyl)-butan-1-one
CID 21947123
(4E)-2-aminocyclotridec-4-en-1-one
CID 23513353
(20S)-20-amino-21-methyl-19-oxodocos-9-enal
CID 53980559
3,4-Diamino-3-ethyldocos-13-en-5-one
CID 54057384
Aminocyclotridec-11-en-2-one
CID 57144930
1-[(1S,3R)-3-aminocyclohexyl]-3-methylbut-2-en-1-one
CID 59174733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one?
The IUPAC name of (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one (CID 142978395) is (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one.
What is the SMILES notation for (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one?
The canonical SMILES for (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one is CCCCCC(=O)[C@@H](N)CC1CC=CCC1.
What is the InChIKey of (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one?
The InChIKey is YGFCRQRDVMCBQI-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H25NO/c1-2-3-5-10-14(16)13(15)11-12-8-6-4-7-9-12/h4,6,12-13H,2-3,5,7-11,15H2,1H3/t12?,13-/m0/s1.
What are the key properties of (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one?
(2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one has a molecular weight of 223.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one is sourced from PubChem (CID 142978395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).