4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile

C9H13NO3 — CID 90728193

IUPAC4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile
SMILESCC=CC(=CC)C(O)C(O)(O)C#N
InChIInChI=1S/C9H13NO3/c1-3-5-7(4-2)8(11)9(12,13)6-10/h3-5,8,11-13H,1-2H3
InChIKeyNFIPHUNSZWMOKU-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.07
Rot. Bonds3

About 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile

4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile (PubChem CID 90728193) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile.

Molecular Properties

Compound Name4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile
PubChem CID90728193
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile
SMILESCC=CC(=CC)C(O)C(O)(O)C#N
InChIInChI=1S/C9H13NO3/c1-3-5-7(4-2)8(11)9(12,13)6-10/h3-5,8,11-13H,1-2H3
InChIKeyNFIPHUNSZWMOKU-UHFFFAOYSA-N
XLogP0.07
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile?
The IUPAC name of 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile (CID 90728193) is 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile.
What is the SMILES notation for 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile?
The canonical SMILES for 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile is CC=CC(=CC)C(O)C(O)(O)C#N.
What is the InChIKey of 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile?
The InChIKey is NFIPHUNSZWMOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-5-7(4-2)8(11)9(12,13)6-10/h3-5,8,11-13H,1-2H3.
What are the key properties of 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile?
4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile has a molecular weight of 183.21 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-2,2,3-trihydroxyhept-5-enenitrile is sourced from PubChem (CID 90728193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).