(Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one

C8H11NO3 — CID 157402016

IUPAC(Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one
SMILES[C-]#[N+]C[C@@H](O)C/C(O)=C/C(C)=O
InChIInChI=1S/C8H11NO3/c1-6(10)3-7(11)4-8(12)5-9-2/h3,8,11-12H,4-5H2,1H3/b7-3-/t8-/m0/s1
InChIKeyATEBUSAEABNOMX-PFPYCLJUSA-N
MW169.18 g/mol
LogP0.69
Rot. Bonds4

About (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one

(Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one (PubChem CID 157402016) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one.

Molecular Properties

Compound Name(Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one
PubChem CID157402016
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one
SMILES[C-]#[N+]C[C@@H](O)C/C(O)=C/C(C)=O
InChIInChI=1S/C8H11NO3/c1-6(10)3-7(11)4-8(12)5-9-2/h3,8,11-12H,4-5H2,1H3/b7-3-/t8-/m0/s1
InChIKeyATEBUSAEABNOMX-PFPYCLJUSA-N
XLogP0.69
TPSA61.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-isocyanopentan-2-one
CID 20736847
(Z)-4,6-dihydroxyoct-3-en-2-one
CID 23542538
(3S)-3-hydroxy-4-isocyanobutanoic acid
CID 58975435
3-hydroxy-4-isocyanobutanoic acid
CID 58040937
ethyl (3S)-3-hydroxy-4-isocyanobutanoate
CID 59043185
(3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane
CID 160831653
(E)-5-hydroxy-4-methylhept-3-en-2-one
CID 87291528
5-hydroxy-4-methylhept-3-en-2-one
CID 90770625
1-isocyanopropan-2-ol
CID 12975165
bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium
CID 172782621
bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium
CID 137316213
(Z)-4-ethoxy-4-hydroxybut-3-en-2-one;(E)-4-ethoxy-4-hydroxybut-3-en-2-one;bis(propan-2-ol);titanium
CID 137156391

Frequently Asked Questions

What is the IUPAC name of (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one?
The IUPAC name of (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one (CID 157402016) is (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one.
What is the SMILES notation for (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one?
The canonical SMILES for (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one is [C-]#[N+]C[C@@H](O)C/C(O)=C/C(C)=O.
What is the InChIKey of (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one?
The InChIKey is ATEBUSAEABNOMX-PFPYCLJUSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(10)3-7(11)4-8(12)5-9-2/h3,8,11-12H,4-5H2,1H3/b7-3-/t8-/m0/s1.
What are the key properties of (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one?
(Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one has a molecular weight of 169.18 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one is sourced from PubChem (CID 157402016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).