(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile

C9H11NO — CID 88580927

IUPAC(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(C)\C(O)=C\C
InChIInChI=1S/C9H11NO/c1-4-9(11)8(3)5-7(2)6-10/h4-5,11H,2H2,1,3H3/b8-5-,9-4-
InChIKeyPMMKZDDAOPVNAW-QWUBYWPLSA-N
MW149.19 g/mol
LogP2.47
Rot. Bonds2

About (3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile

(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile (PubChem CID 88580927) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
PubChem CID88580927
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(C)\C(O)=C\C
InChIInChI=1S/C9H11NO/c1-4-9(11)8(3)5-7(2)6-10/h4-5,11H,2H2,1,3H3/b8-5-,9-4-
InChIKeyPMMKZDDAOPVNAW-QWUBYWPLSA-N
XLogP2.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.47
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,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile?
The IUPAC name of (3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile (CID 88580927) is (3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile is C=C(C#N)/C=C(C)\C(O)=C\C.
What is the InChIKey of (3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile?
The InChIKey is PMMKZDDAOPVNAW-QWUBYWPLSA-N. The full InChI is InChI=1S/C9H11NO/c1-4-9(11)8(3)5-7(2)6-10/h4-5,11H,2H2,1,3H3/b8-5-,9-4-.
What are the key properties of (3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile?
(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile has a molecular weight of 149.19 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 88580927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).