2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile

C10H15NO3 — CID 91278387

IUPAC2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile
SMILESCC=CC(=CCC)C(O)C(O)(O)C#N
InChIInChI=1S/C10H15NO3/c1-3-5-8(6-4-2)9(12)10(13,14)7-11/h3,5-6,9,12-14H,4H2,1-2H3
InChIKeyVCJSGARQTGMNFU-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.46
Rot. Bonds4

About 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile

2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile (PubChem CID 91278387) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile.

Molecular Properties

Compound Name2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile
PubChem CID91278387
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile
SMILESCC=CC(=CCC)C(O)C(O)(O)C#N
InChIInChI=1S/C10H15NO3/c1-3-5-8(6-4-2)9(12)10(13,14)7-11/h3,5-6,9,12-14H,4H2,1-2H3
InChIKeyVCJSGARQTGMNFU-UHFFFAOYSA-N
XLogP0.46
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.46
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 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile?
The IUPAC name of 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile (CID 91278387) is 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile.
What is the SMILES notation for 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile?
The canonical SMILES for 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile is CC=CC(=CCC)C(O)C(O)(O)C#N.
What is the InChIKey of 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile?
The InChIKey is VCJSGARQTGMNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-5-8(6-4-2)9(12)10(13,14)7-11/h3,5-6,9,12-14H,4H2,1-2H3.
What are the key properties of 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile?
2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile has a molecular weight of 197.23 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trihydroxy-4-prop-1-enylhept-4-enenitrile is sourced from PubChem (CID 91278387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).