(3S,4R)-3-amino-4-ethylhex-5-yn-2-one

C8H13NO — CID 171526477

IUPAC(3S,4R)-3-amino-4-ethylhex-5-yn-2-one
SMILESC#C[C@@H](CC)[C@H](N)C(C)=O
InChIInChI=1S/C8H13NO/c1-4-7(5-2)8(9)6(3)10/h1,7-8H,5,9H2,2-3H3/t7-,8+/m0/s1
InChIKeyCNMCQLJMBYEWFL-JGVFFNPUSA-N
MW139.20 g/mol
LogP0.56
Rot. Bonds3

About (3S,4R)-3-amino-4-ethylhex-5-yn-2-one

(3S,4R)-3-amino-4-ethylhex-5-yn-2-one (PubChem CID 171526477) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-ethylhex-5-yn-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-ethylhex-5-yn-2-one
PubChem CID171526477
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3S,4R)-3-amino-4-ethylhex-5-yn-2-one
SMILESC#C[C@@H](CC)[C@H](N)C(C)=O
InChIInChI=1S/C8H13NO/c1-4-7(5-2)8(9)6(3)10/h1,7-8H,5,9H2,2-3H3/t7-,8+/m0/s1
InChIKeyCNMCQLJMBYEWFL-JGVFFNPUSA-N
XLogP0.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-diaminohexan-2-one
CID 21059294
3-ethylpent-4-yne-1,2-diamine
CID 163613012
3-ethyl-4-methylpent-1-yne
CID 15093812
(3R,4R)-4-methylhex-1-yn-3-amine
CID 130642169
acetic acid;(2R)-2-aminobutanoic acid
CID 87105922
(3R,4S)-4-amino-3-hydroxyhexan-2-one
CID 138626459
pent-1-yn-3-amine;hydrochloride
CID 75480843
N-(1-aminoprop-2-ynyl)acetamide
CID 140615276
2-amino-3-methylpent-4-ynoic acid
CID 554129
2-aminobutanoic acid;ethane
CID 90764297
aluminum 2-aminobutanoic acid
CID 19792235
2-aminobutanoic acid;sulfane
CID 162128083

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-ethylhex-5-yn-2-one?
The IUPAC name of (3S,4R)-3-amino-4-ethylhex-5-yn-2-one (CID 171526477) is (3S,4R)-3-amino-4-ethylhex-5-yn-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-ethylhex-5-yn-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-ethylhex-5-yn-2-one is C#C[C@@H](CC)[C@H](N)C(C)=O.
What is the InChIKey of (3S,4R)-3-amino-4-ethylhex-5-yn-2-one?
The InChIKey is CNMCQLJMBYEWFL-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-7(5-2)8(9)6(3)10/h1,7-8H,5,9H2,2-3H3/t7-,8+/m0/s1.
What are the key properties of (3S,4R)-3-amino-4-ethylhex-5-yn-2-one?
(3S,4R)-3-amino-4-ethylhex-5-yn-2-one has a molecular weight of 139.20 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-ethylhex-5-yn-2-one is sourced from PubChem (CID 171526477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).