(3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile

C11H15NO — CID 134372053

IUPAC(3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile
SMILESCC(C)=C(O)/C=C\C(C#N)=C(C)C
InChIInChI=1S/C11H15NO/c1-8(2)10(7-12)5-6-11(13)9(3)4/h5-6,13H,1-4H3/b6-5-
InChIKeyYQOBGVBCUCJVIT-WAYWQWQTSA-N
MW177.25 g/mol
LogP3.25
Rot. Bonds2

About (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile

(3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile (PubChem CID 134372053) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile
PubChem CID134372053
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile
SMILESCC(C)=C(O)/C=C\C(C#N)=C(C)C
InChIInChI=1S/C11H15NO/c1-8(2)10(7-12)5-6-11(13)9(3)4/h5-6,13H,1-4H3/b6-5-
InChIKeyYQOBGVBCUCJVIT-WAYWQWQTSA-N
XLogP3.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile?
The IUPAC name of (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile (CID 134372053) is (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile is CC(C)=C(O)/C=C\C(C#N)=C(C)C.
What is the InChIKey of (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile?
The InChIKey is YQOBGVBCUCJVIT-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(2)10(7-12)5-6-11(13)9(3)4/h5-6,13H,1-4H3/b6-5-.
What are the key properties of (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile?
(3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile has a molecular weight of 177.25 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 134372053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).