(2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate

C10H14NO- — CID 101141216

IUPAC(2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate
SMILESC=CCC(CC=C)[C@](C)([O-])C#N
InChIInChI=1S/C10H14NO/c1-4-6-9(7-5-2)10(3,12)8-11/h4-5,9H,1-2,6-7H2,3H3/q-1/t10-/m1/s1
InChIKeyIXKFBIOXDAXVKP-SNVBAGLBSA-N
MW164.23 g/mol
LogP1.40
Rot. Bonds5

About (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate

(2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate (PubChem CID 101141216) has the molecular formula C10H14NO- and a molecular weight of 164.23 g/mol. Its IUPAC name is (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate.

Molecular Properties

Compound Name(2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate
PubChem CID101141216
Molecular FormulaC10H14NO-
Molecular Weight164.23 g/mol
Exact Mass164.11
IUPAC Name(2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate
SMILESC=CCC(CC=C)[C@](C)([O-])C#N
InChIInChI=1S/C10H14NO/c1-4-6-9(7-5-2)10(3,12)8-11/h4-5,9H,1-2,6-7H2,3H3/q-1/t10-/m1/s1
InChIKeyIXKFBIOXDAXVKP-SNVBAGLBSA-N
XLogP1.40
TPSA46.85 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate?
The IUPAC name of (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate (CID 101141216) is (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate.
What is the SMILES notation for (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate?
The canonical SMILES for (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate is C=CCC(CC=C)[C@](C)([O-])C#N.
What is the InChIKey of (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate?
The InChIKey is IXKFBIOXDAXVKP-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14NO/c1-4-6-9(7-5-2)10(3,12)8-11/h4-5,9H,1-2,6-7H2,3H3/q-1/t10-/m1/s1.
What are the key properties of (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate?
(2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate has a molecular weight of 164.23 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-prop-2-enylhex-5-en-2-olate is sourced from PubChem (CID 101141216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).