(Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide

C10H16N2O3 — CID 57342426

IUPAC(Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide
SMILESCC(C)(/C=C\C#N)[C@H](O)C[C@H](O)C(N)=O
InChIInChI=1S/C10H16N2O3/c1-10(2,4-3-5-11)8(14)6-7(13)9(12)15/h3-4,7-8,13-14H,6H2,1-2H3,(H2,12,15)/b4-3-/t7-,8+/m0/s1
InChIKeySTLIVLFQHMYSKM-UIPXTHJYSA-N
MW212.25 g/mol
LogP-0.31
Rot. Bonds5

About (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide

(Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide (PubChem CID 57342426) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide.

Molecular Properties

Compound Name(Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide
PubChem CID57342426
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name(Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide
SMILESCC(C)(/C=C\C#N)[C@H](O)C[C@H](O)C(N)=O
InChIInChI=1S/C10H16N2O3/c1-10(2,4-3-5-11)8(14)6-7(13)9(12)15/h3-4,7-8,13-14H,6H2,1-2H3,(H2,12,15)/b4-3-/t7-,8+/m0/s1
InChIKeySTLIVLFQHMYSKM-UIPXTHJYSA-N
XLogP-0.31
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide?
The IUPAC name of (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide (CID 57342426) is (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide.
What is the SMILES notation for (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide?
The canonical SMILES for (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide is CC(C)(/C=C\C#N)[C@H](O)C[C@H](O)C(N)=O.
What is the InChIKey of (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide?
The InChIKey is STLIVLFQHMYSKM-UIPXTHJYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,4-3-5-11)8(14)6-7(13)9(12)15/h3-4,7-8,13-14H,6H2,1-2H3,(H2,12,15)/b4-3-/t7-,8+/m0/s1.
What are the key properties of (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide?
(Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide has a molecular weight of 212.25 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,4R)-7-cyano-2,4-dihydroxy-5,5-dimethylhept-6-enamide is sourced from PubChem (CID 57342426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).