4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H17NO3 — CID 104864130

IUPAC4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC#CCC(CC)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-5-7-10(6-2)13-11(14)8(3)9(4)12(15)16/h1,10H,6-7H2,2-4H3,(H,13,14)(H,15,16)
InChIKeyOOXMJDWUMNLPNJ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.33
Rot. Bonds5

About 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 104864130) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID104864130
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC#CCC(CC)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-5-7-10(6-2)13-11(14)8(3)9(4)12(15)16/h1,10H,6-7H2,2-4H3,(H,13,14)(H,15,16)
InChIKeyOOXMJDWUMNLPNJ-UHFFFAOYSA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 104864130) is 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is C#CCC(CC)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is OOXMJDWUMNLPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-7-10(6-2)13-11(14)8(3)9(4)12(15)16/h1,10H,6-7H2,2-4H3,(H,13,14)(H,15,16).
What are the key properties of 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-5-yn-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 104864130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).